CID 507496

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

Structural Information

Molecular Formula
C31H41ClN4O8S
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)C2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C31H41ClN4O8S/c1-18(2)15-23(31(42)36-24(17-45)29(40)33-14-13-19-7-5-6-8-21(19)32)35-30(41)22(10-12-27(37)38)34-28(39)20-9-11-25(43-3)26(16-20)44-4/h5-9,11,16,18,22-24,45H,10,12-15,17H2,1-4H3,(H,33,40)(H,34,39)(H,35,41)(H,36,42)(H,37,38)/t22-,23-,24-/m0/s1
InChIKey
RQWOVALIHXYGLD-HJOGWXRNSA-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]-4-[(3,4-dimethoxybenzoyl)amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.23334 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.24062 253.1
[M+Na]+ 687.22256 248.0
[M-H]- 663.22606 255.7
[M+NH4]+ 682.26716 255.5
[M+K]+ 703.19650 247.5
[M+H-H2O]+ 647.23060 244.2
[M+HCOO]- 709.23154 238.8
[M+CH3COO]- 723.24719 278.8
[M+Na-2H]- 685.20801 244.0
[M]+ 664.23279 261.2
[M]- 664.23389 261.2
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.