CID 507515

(4s)-5-[[(1s)-1-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-4-[[2-oxo-2-(2-thienyl)acetyl]amino]pentanoic acid

Structural Information

Molecular Formula
C28H35ClN4O7S2
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1Cl)NC(=O)[C@H](CCC(=O)O)NC(=O)C(=O)C2=CC=CS2
InChI
InChI=1S/C28H35ClN4O7S2/c1-16(2)14-20(27(39)33-21(15-41)25(37)30-12-11-17-6-3-4-7-18(17)29)32-26(38)19(9-10-23(34)35)31-28(40)24(36)22-8-5-13-42-22/h3-8,13,16,19-21,41H,9-12,14-15H2,1-2H3,(H,30,37)(H,31,40)(H,32,38)(H,33,39)(H,34,35)/t19-,20-,21-/m0/s1
InChIKey
ZYQXDMPURMXPJW-ACRUOGEOSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[(2-oxo-2-thiophen-2-ylacetyl)amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.1636 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.17088 246.1
[M+Na]+ 661.15282 240.1
[M-H]- 637.15632 248.3
[M+NH4]+ 656.19742 246.7
[M+K]+ 677.12676 237.5
[M+H-H2O]+ 621.16086 238.8
[M+HCOO]- 683.16180 246.4
[M+CH3COO]- 697.17745 268.1
[M+Na-2H]- 659.13827 237.8
[M]+ 638.16305 251.4
[M]- 638.16415 251.4
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.