CID 5279527

Chembl597982

Structural Information

Molecular Formula
C29H41N3O4S
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](C2=CC=CS2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C29H41N3O4S/c1-18-21(11-7-12-23(18)33)27(35)30-26(25-13-8-14-37-25)24(34)17-32-16-20-10-6-5-9-19(20)15-22(32)28(36)31-29(2,3)4/h7-8,11-14,19-20,22,24,26,33-34H,5-6,9-10,15-17H2,1-4H3,(H,30,35)(H,31,36)/t19-,20+,22-,24+,26+/m0/s1
InChIKey
MDNTWQYQXCMZIS-MVSXCLQGSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-3-thiophen-2-ylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

527.2818 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.28908 224.3
[M+Na]+ 550.27102 221.5
[M-H]- 526.27452 228.0
[M+NH4]+ 545.31562 229.0
[M+K]+ 566.24496 217.6
[M+H-H2O]+ 510.27906 216.6
[M+HCOO]- 572.28000 226.6
[M+CH3COO]- 586.29565 247.5
[M+Na-2H]- 548.25647 218.0
[M]+ 527.28125 219.7
[M]- 527.28235 219.7
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

No patent data available for this compound.