PubChemLite - Tert-butyl (4s)-4-acetamido-5-[[(1s)-1-[[(1s)-1-[[(1s)-1-[(5r)-5-[1-[2-[(2-allyloxy-2-oxo-ethyl)amino]-2-oxo-acetyl]butylcarbamoyl]-1-[(3,4-dimethylphenyl)methyl]-2-oxo-imidazolidine-4-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-tert-butoxy-4-oxo-butyl]amino]-5-oxo-pentanoate (C54H82N8O15)

Structural Information

Molecular Formula

SMILES

CCCC(C(=O)C(=O)NCC(=O)OCC=C)NC(=O)[C@H]1C(NC(=O)N1CC2=CC(=C(C=C2)C)C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)C

InChI

InChI=1S/C54H82N8O15/c1-16-18-35(45(67)51(73)55-27-40(66)75-25-17-2)57-50(72)44-43(61-52(74)62(44)28-34-20-19-31(7)32(8)26-34)46(68)41(29(3)4)59-49(71)42(30(5)6)60-48(70)37(22-24-39(65)77-54(13,14)15)58-47(69)36(56-33(9)63)21-23-38(64)76-53(10,11)12/h17,19-20,26,29-30,35-37,41-44H,2,16,18,21-25,27-28H2,1,3-15H3,(H,55,73)(H,56,63)(H,57,72)(H,58,69)(H,59,71)(H,60,70)(H,61,74)/t35?,36-,37-,41-,42-,43?,44+/m0/s1

InChIKey

XQYHUZPGLHOJSV-ZCYUVONGSA-N

Compound name

tert-butyl (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(5R)-1-[(3,4-dimethylphenyl)methyl]-5-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-2-oxoimidazolidin-4-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1083.5973	307.2
[M+Na]+	1105.5792	303.2
[M-H]-	1081.5827	314.9
[M+NH4]+	1100.6238	308.7
[M+K]+	1121.5532	293.5
[M+H-H2O]+	1065.5873	283.1
[M+HCOO]-	1127.5882	308.4
[M+CH3COO]-	1141.6039	310.2
[M+Na-2H]-	1103.5647	341.8
[M]+	1082.5895	339.7
[M]-	1082.5905	339.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1083.5973

307.2

[M+Na]+

1105.5792

303.2

[M-H]-

1081.5827

314.9

[M+NH4]+

1100.6238

308.7

[M+K]+

1121.5532

293.5

[M+H-H2O]+

1065.5873

283.1

[M+HCOO]-

1127.5882

308.4

[M+CH3COO]-

1141.6039

310.2

[M+Na-2H]-

1103.5647

341.8

[M]+

1082.5895

339.7

[M]-

1082.5905

339.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tert-butyl (4s)-4-acetamido-5-[[(1s)-1-[[(1s)-1-[[(1s)-1-[(5r)-5-[1-[2-[(2-allyloxy-2-oxo-ethyl)amino]-2-oxo-acetyl]butylcarbamoyl]-1-[(3,4-dimethylphenyl)methyl]-2-oxo-imidazolidine-4-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-tert-butoxy-4-oxo-butyl]amino]-5-oxo-pentanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe