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-(1h-indol-3-yl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid (C53H66N8O13S)

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)NCCC4=CNC5=CC=CC=C54

InChI

InChI=1S/C53H66N8O13S/c1-31(62)56-41(28-45(67)68)52(73)57-39(22-24-44(65)66)50(71)61-47(46(33-15-7-3-8-16-33)34-17-9-4-10-18-34)53(74)58-38(21-23-43(63)64)49(70)59-40(27-32-13-5-2-6-14-32)51(72)60-42(30-75)48(69)54-26-25-35-29-55-37-20-12-11-19-36(35)37/h3-4,7-12,15-20,29,32,38-42,46-47,55,75H,2,5-6,13-14,21-28,30H2,1H3,(H,54,69)(H,56,62)(H,57,73)(H,58,74)(H,59,70)(H,60,72)(H,61,71)(H,63,64)(H,65,66)(H,67,68)/t38-,39-,40-,41-,42-,47-/m0/s1

InChIKey

ORNSYFDAPWPDCA-PZAOAWJUSA-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-(1H-indol-3-yl)ethylamino]-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]+	1055.4543	312.6
[M+Na]+	1077.4362	312.1
[M-H]-	1053.4397	320.9
[M+NH4]+	1072.4808	316.3
[M+K]+	1093.4102	308.7
[M+H-H2O]+	1037.4443	286.2
[M+HCOO]-	1099.4452	315.6
[M+CH3COO]-	1113.4609	317.0
[M+Na-2H]-	1075.4217	347.2
[M]+	1054.4465	360.6
[M]-	1054.4475	360.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1055.4543

312.6

[M+Na]+

1077.4362

312.1

[M-H]-

1053.4397

320.9

[M+NH4]+

1072.4808

316.3

[M+K]+

1093.4102

308.7

[M+H-H2O]+

1037.4443

286.2

[M+HCOO]-

1099.4452

315.6

[M+CH3COO]-

1113.4609

317.0

[M+Na-2H]-

1075.4217

347.2

[M]+

1054.4465

360.6

[M]-

1054.4475

360.6

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-(1h-indol-3-yl)ethylamino]-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