CID 507508

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

Structural Information

Molecular Formula
C31H40Cl2N4O6S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=C(C=C(C=C1)Cl)Cl)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C31H40Cl2N4O6S/c1-19(2)16-25(31(43)37-26(18-44)29(41)34-15-14-21-9-10-22(32)17-23(21)33)36-30(42)24(11-13-28(39)40)35-27(38)12-8-20-6-4-3-5-7-20/h3-7,9-10,17,19,24-26,44H,8,11-16,18H2,1-2H3,(H,34,41)(H,35,38)(H,36,42)(H,37,43)(H,39,40)/t24-,25-,26-/m0/s1
InChIKey
SRCUCOGURSYEBP-GSDHBNRESA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.2046 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.21188 250.3
[M+Na]+ 689.19382 245.9
[M-H]- 665.19732 252.7
[M+NH4]+ 684.23842 249.4
[M+K]+ 705.16776 242.4
[M+H-H2O]+ 649.20186 243.3
[M+HCOO]- 711.20280 251.2
[M+CH3COO]- 725.21845 275.7
[M+Na-2H]- 687.17927 241.0
[M]+ 666.20405 257.5
[M]- 666.20515 257.5
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.