CID 3013204

Benzoic acid, 4-[[[[(4r)-3-[(2s,3s)-3-[[(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-1-oxo-4-phenylbutyl]-5,5-dimethyl-4-thiazolidinyl]carbonyl]amino]methyl]-, methyl ester

Structural Information

Molecular Formula
C35H41N3O7S
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NCC4=CC=C(C=C4)C(=O)OC)(C)C)O
InChI
InChI=1S/C35H41N3O7S/c1-22-10-9-11-23(2)30(22)45-20-28(39)37-27(18-24-12-7-6-8-13-24)29(40)33(42)38-21-46-35(3,4)31(38)32(41)36-19-25-14-16-26(17-15-25)34(43)44-5/h6-17,27,29,31,40H,18-21H2,1-5H3,(H,36,41)(H,37,39)/t27-,29-,31+/m0/s1
InChIKey
DFIUQRYENWBMRM-DEDOGFMKSA-N
Compound name
methyl 4-[[[(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

647.26654 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.27382 252.5
[M+Na]+ 670.25576 250.4
[M-H]- 646.25926 260.7
[M+NH4]+ 665.30036 253.2
[M+K]+ 686.22970 248.7
[M+H-H2O]+ 630.26380 242.9
[M+HCOO]- 692.26474 260.4
[M+CH3COO]- 706.28039 270.0
[M+Na-2H]- 668.24121 244.6
[M]+ 647.26599 256.9
[M]- 647.26709 256.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.