CID 473013

Bdbm715

Structural Information

Molecular Formula
C29H39N3O5S
SMILES
CCC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NC(C)(C)C)(C)C)O
InChI
InChI=1S/C29H39N3O5S/c1-7-19-20(14-11-15-22(19)33)25(35)30-21(16-18-12-9-8-10-13-18)23(34)27(37)32-17-38-29(5,6)24(32)26(36)31-28(2,3)4/h8-15,21,23-24,33-34H,7,16-17H2,1-6H3,(H,30,35)(H,31,36)/t21-,23-,24+/m0/s1
InChIKey
POTILZIEQCOPAG-OEMFJLHTSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-3-[(2-ethyl-3-hydroxybenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

541.26105 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.26833 229.2
[M+Na]+ 564.25027 228.7
[M-H]- 540.25377 233.5
[M+NH4]+ 559.29487 234.6
[M+K]+ 580.22421 225.8
[M+H-H2O]+ 524.25831 222.1
[M+HCOO]- 586.25925 235.4
[M+CH3COO]- 600.27490 249.5
[M+Na-2H]- 562.23572 223.2
[M]+ 541.26050 230.2
[M]- 541.26160 230.2
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.