CID 461214

159878-29-2

Structural Information

Molecular Formula
C38H52N4O5S2
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](CSC4=CC5=CC=CC=C5C=C4)NS(=O)(=O)C)O
InChI
InChI=1S/C38H52N4O5S2/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(41-49(4,46)47)25-48-31-19-18-27-14-8-9-15-28(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
NNBAMFOWJQFHIQ-HHIXDIKQSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-naphthalen-2-ylsulfanylpropanoyl]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

708.3379 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.34518 247.1
[M+Na]+ 731.32712 239.1
[M-H]- 707.33062 248.3
[M+NH4]+ 726.37172 242.7
[M+K]+ 747.30106 235.5
[M+H-H2O]+ 691.33516 238.1
[M+HCOO]- 753.33610 241.0
[M+CH3COO]- 767.35175 281.6
[M+Na-2H]- 729.31257 249.8
[M]+ 708.33735 244.0
[M]- 708.33845 244.0
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.