CID 507548

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

Structural Information

Molecular Formula
C33H42N4O8S2
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)OC)NC(=O)[C@H](CCC(=O)O)NS(=O)(=O)C2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C33H42N4O8S2/c1-21(2)18-28(33(42)36-29(20-46)31(40)34-17-16-22-8-11-25(45-3)12-9-22)35-32(41)27(14-15-30(38)39)37-47(43,44)26-13-10-23-6-4-5-7-24(23)19-26/h4-13,19,21,27-29,37,46H,14-18,20H2,1-3H3,(H,34,40)(H,35,41)(H,36,42)(H,38,39)/t27-,28-,29-/m0/s1
InChIKey
NWSUUKXPJVROKL-AWCRTANDSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(naphthalen-2-ylsulfonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.2444 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.25168 251.6
[M+Na]+ 709.23362 244.2
[M-H]- 685.23712 252.1
[M+NH4]+ 704.27822 247.7
[M+K]+ 725.20756 242.9
[M+H-H2O]+ 669.24166 241.7
[M+HCOO]- 731.24260 253.5
[M+CH3COO]- 745.25825 280.2
[M+Na-2H]- 707.21907 251.1
[M]+ 686.24385 256.1
[M]- 686.24495 256.1
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.