CID 514914

Schembl14602642

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)N[C@H]4C[C@@H]4C5=CC=CC=C5)(C)C)O
InChI
InChI=1S/C33H37N3O5S/c1-20-23(15-10-16-27(20)37)30(39)35-26(17-21-11-6-4-7-12-21)28(38)32(41)36-19-42-33(2,3)29(36)31(40)34-25-18-24(25)22-13-8-5-9-14-22/h4-16,24-26,28-29,37-38H,17-19H2,1-3H3,(H,34,40)(H,35,39)/t24-,25+,26+,28+,29-/m1/s1
InChIKey
VPBHRWWZSKYZLO-LUVXZNDVSA-N
Compound name
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

587.2454 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.25268 221.1
[M+Na]+ 610.23462 222.0
[M-H]- 586.23812 231.3
[M+NH4]+ 605.27922 219.9
[M+K]+ 626.20856 217.6
[M+H-H2O]+ 570.24266 214.4
[M+HCOO]- 632.24360 230.0
[M+CH3COO]- 646.25925 257.2
[M+Na-2H]- 608.22007 215.7
[M]+ 587.24485 223.6
[M]- 587.24595 223.6
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

patents stripe