CID 475990

(3s,4as,8as)-2-((2s,3s)-2-hydroxy-3-{[1-(3-methanesulfonylamino-2-methyl-phenyl)-methanoyl]-amino}-4-phenyl-butyl)-decahydro-isoquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C33H48N4O5S
SMILES
CC1=C(C=CC=C1NS(=O)(=O)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C33H48N4O5S/c1-22-26(16-11-17-27(22)36-43(5,41)42)31(39)34-28(18-23-12-7-6-8-13-23)30(38)21-37-20-25-15-10-9-14-24(25)19-29(37)32(40)35-33(2,3)4/h6-8,11-13,16-17,24-25,28-30,36,38H,9-10,14-15,18-21H2,1-5H3,(H,34,39)(H,35,40)/t24-,25+,28-,29-,30-/m0/s1
InChIKey
ZDFQEAQQWSCBAY-CUTDWWQESA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2S,3S)-2-hydroxy-3-[[3-(methanesulfonamido)-2-methylbenzoyl]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

612.33453 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.34181 239.0
[M+Na]+ 635.32375 234.1
[M-H]- 611.32725 242.5
[M+NH4]+ 630.36835 238.1
[M+K]+ 651.29769 231.1
[M+H-H2O]+ 595.33179 229.4
[M+HCOO]- 657.33273 240.5
[M+CH3COO]- 671.34838 268.3
[M+Na-2H]- 633.30920 237.4
[M]+ 612.33398 235.2
[M]- 612.33508 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

No patent data available for this compound.