CID 507537

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

Structural Information

Molecular Formula
C27H39ClN4O8S
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)CCCC(=O)O
InChI
InChI=1S/C27H39ClN4O8S/c1-16(2)14-20(31-26(39)19(10-11-24(36)37)30-22(33)8-5-9-23(34)35)27(40)32-21(15-41)25(38)29-13-12-17-6-3-4-7-18(17)28/h3-4,6-7,16,19-21,41H,5,8-15H2,1-2H3,(H,29,38)(H,30,33)(H,31,39)(H,32,40)(H,34,35)(H,36,37)/t19-,20-,21-/m0/s1
InChIKey
XDWKPQXMQQRJFD-ACRUOGEOSA-N
Compound name
(4S)-4-(4-carboxybutanoylamino)-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.2177 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.22498 236.5
[M+Na]+ 637.20692 249.6
[M-H]- 613.21042 246.6
[M+NH4]+ 632.25152 246.6
[M+K]+ 653.18086 244.2
[M+H-H2O]+ 597.21496 238.3
[M+HCOO]- 659.21590 223.5
[M+CH3COO]- 673.23155 267.0
[M+Na-2H]- 635.19237 227.5
[M]+ 614.21715 230.0
[M]- 614.21825 230.0
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.