CID 514506

Schembl14578534

Structural Information

Molecular Formula
C32H37N3O5S2
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]4CCCC5=C4C=CS5)(C)C)O
InChI
InChI=1S/C32H37N3O5S2/c1-19-21(11-7-13-25(19)36)29(38)34-24(17-20-9-5-4-6-10-20)27(37)31(40)35-18-42-32(2,3)28(35)30(39)33-23-12-8-14-26-22(23)15-16-41-26/h4-7,9-11,13,15-16,23-24,27-28,36-37H,8,12,14,17-18H2,1-3H3,(H,33,39)(H,34,38)/t23-,24+,27+,28-/m1/s1
InChIKey
BASRWATUZJOIPU-YFQNEARWSA-N
Compound name
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

607.21747 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.22475 236.3
[M+Na]+ 630.20669 235.4
[M-H]- 606.21019 243.5
[M+NH4]+ 625.25129 241.7
[M+K]+ 646.18063 231.3
[M+H-H2O]+ 590.21473 230.9
[M+HCOO]- 652.21567 237.4
[M+CH3COO]- 666.23132 257.3
[M+Na-2H]- 628.19214 230.4
[M]+ 607.21692 236.1
[M]- 607.21802 236.1
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

patents stripe