CID 503483

(4s)-4-(benzyloxycarbonylamino)-5-[[(1s)-3-methyl-1-[[(1r)-2-oxo-2-(phenethylamino)-1-(sulfanylmethyl)ethyl]carbamoyl]butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C30H40N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C30H40N4O7S/c1-20(2)17-24(29(39)33-25(19-42)27(37)31-16-15-21-9-5-3-6-10-21)32-28(38)23(13-14-26(35)36)34-30(40)41-18-22-11-7-4-8-12-22/h3-12,20,23-25,42H,13-19H2,1-2H3,(H,31,37)(H,32,38)(H,33,39)(H,34,40)(H,35,36)/t23-,24-,25-/m0/s1
InChIKey
ADIHOAMHQBIVBZ-SDHOMARFSA-N
Compound name
(4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

600.2618 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.26908 244.3
[M+Na]+ 623.25102 236.9
[M-H]- 599.25452 245.6
[M+NH4]+ 618.29562 243.1
[M+K]+ 639.22496 236.5
[M+H-H2O]+ 583.25906 233.2
[M+HCOO]- 645.26000 253.6
[M+CH3COO]- 659.27565 266.2
[M+Na-2H]- 621.23647 236.8
[M]+ 600.26125 246.6
[M]- 600.26235 246.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.