CID 461216

Bdbm811

Structural Information

Molecular Formula
C38H52N4O7S2
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CS(=O)(=O)C4=CC5=CC=CC=C5C=C4)NS(=O)(=O)C)O
InChI
InChI=1S/C38H52N4O7S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-50(4,46)47)25-51(48,49)31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/t29-,30+,32-,33+,34-,35+/m0/s1
InChIKey
YLHWBQKQACUIES-HHIXDIKQSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-naphthalen-2-ylsulfonylpropanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.32776 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.33504 249.7
[M+Na]+ 763.31698 241.2
[M-H]- 739.32048 250.7
[M+NH4]+ 758.36158 243.6
[M+K]+ 779.29092 239.6
[M+H-H2O]+ 723.32502 241.3
[M+HCOO]- 785.32596 242.8
[M+CH3COO]- 799.34161 285.3
[M+Na-2H]- 761.30243 255.9
[M]+ 740.32721 247.4
[M]- 740.32831 247.4
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.