PubChemLite - (4s)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-benzhydryl-2-[[(1s)-1-[[(1s)-1-(cyclohexylmethyl)-2-[[(1r)-2-(2,2-diphenylethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid (C57H69N7O13S)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C(=O)NCC(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C57H69N7O13S/c1-35(65)59-45(32-49(70)71)56(76)60-43(28-30-48(68)69)54(74)64-51(50(39-23-13-5-14-24-39)40-25-15-6-16-26-40)57(77)61-42(27-29-47(66)67)53(73)62-44(31-36-17-7-2-8-18-36)55(75)63-46(34-78)52(72)58-33-41(37-19-9-3-10-20-37)38-21-11-4-12-22-38/h3-6,9-16,19-26,36,41-46,50-51,78H,2,7-8,17-18,27-34H2,1H3,(H,58,72)(H,59,65)(H,60,76)(H,61,77)(H,62,73)(H,63,75)(H,64,74)(H,66,67)(H,68,69)(H,70,71)/t42-,43-,44-,45-,46-,51-/m0/s1

InChIKey

KQXMFSBTYIYYJE-QCJCKZNOSA-N

Compound name

(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-1-(2,2-diphenylethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid

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]+	1092.4747	322.5
[M+Na]+	1114.4566	322.3
[M-H]-	1090.4601	332.6
[M+NH4]+	1109.5012	326.7
[M+K]+	1130.4306	315.2
[M+H-H2O]+	1074.4647	295.1
[M+HCOO]-	1136.4656	325.8
[M+CH3COO]-	1150.4813	327.1
[M+Na-2H]-	1112.4421	362.6
[M]+	1091.4669	373.3
[M]-	1091.4679	373.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1092.4747

322.5

[M+Na]+

1114.4566

322.3

[M-H]-

1090.4601

332.6

[M+NH4]+

1109.5012

326.7

[M+K]+

1130.4306

315.2

[M+H-H2O]+

1074.4647

295.1

[M+HCOO]-

1136.4656

325.8

[M+CH3COO]-

1150.4813

327.1

[M+Na-2H]-

1112.4421

362.6

[M]+

1091.4669

373.3

[M]-

1091.4679

373.3

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

(4s)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-benzhydryl-2-[[(1s)-1-[[(1s)-1-(cyclohexylmethyl)-2-[[(1r)-2-(2,2-diphenylethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe