CID 11261802

(4r)-3-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenyl-butanoyl]-n-indan-1-yl-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C33H37N3O5S
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NC4CCC5=CC=CC=C45)(C)C)O
InChI
InChI=1S/C33H37N3O5S/c1-20-23(14-9-15-27(20)37)30(39)35-26(18-21-10-5-4-6-11-21)28(38)32(41)36-19-42-33(2,3)29(36)31(40)34-25-17-16-22-12-7-8-13-24(22)25/h4-15,25-26,28-29,37-38H,16-19H2,1-3H3,(H,34,40)(H,35,39)/t25?,26-,28-,29+/m0/s1
InChIKey
CDYFXMJJSYAPFL-FYEWJRPZSA-N
Compound name
(4R)-N-(2,3-dihydro-1H-inden-1-yl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

587.2454 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.25268 237.5
[M+Na]+ 610.23462 237.1
[M-H]- 586.23812 246.2
[M+NH4]+ 605.27922 243.3
[M+K]+ 626.20856 233.4
[M+H-H2O]+ 570.24266 230.4
[M+HCOO]- 632.24360 244.5
[M+CH3COO]- 646.25925 256.7
[M+Na-2H]- 608.22007 230.1
[M]+ 587.24485 237.2
[M]- 587.24595 237.2
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

patents stripe