CID 514475

Schembl14578504

Structural Information

Molecular Formula
C33H37N3O5S2
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]4CCSC5=CC=CC=C45)(C)C)O
InChI
InChI=1S/C33H37N3O5S2/c1-20-22(13-9-14-26(20)37)30(39)35-25(18-21-10-5-4-6-11-21)28(38)32(41)36-19-43-33(2,3)29(36)31(40)34-24-16-17-42-27-15-8-7-12-23(24)27/h4-15,24-25,28-29,37-38H,16-19H2,1-3H3,(H,34,40)(H,35,39)/t24-,25+,28+,29-/m1/s1
InChIKey
BVSAXPYAODQNRY-OAHLSOMRSA-N
Compound name
(4R)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-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

0
References

7
Patents

619.21747 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.22475 236.6
[M+Na]+ 642.20669 235.0
[M-H]- 618.21019 242.6
[M+NH4]+ 637.25129 239.2
[M+K]+ 658.18063 230.3
[M+H-H2O]+ 602.21473 229.2
[M+HCOO]- 664.21567 236.2
[M+CH3COO]- 678.23132 260.5
[M+Na-2H]- 640.19214 232.9
[M]+ 619.21692 235.2
[M]- 619.21802 235.2
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

patents stripe