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

literature stripe

Patent stripe

patents stripe