CID 461212

Ly314163

Structural Information

Molecular Formula
C34H49FN4O7S2
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=CC=C(C=C4)F)NS(=O)(=O)C)O
InChI
InChI=1S/C34H49FN4O7S2/c1-34(2,3)37-33(42)30-19-24-12-8-9-13-25(24)20-39(30)21-31(40)28(18-23-10-6-5-7-11-23)36-32(41)29(38-47(4,43)44)22-48(45,46)27-16-14-26(35)15-17-27/h5-7,10-11,14-17,24-25,28-31,38,40H,8-9,12-13,18-22H2,1-4H3,(H,36,41)(H,37,42)/t24-,25+,28-,29+,30-,31+/m0/s1
InChIKey
VGJJGVNGFKVNSV-NUHKNMDZSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-(methanesulfonamido)propanoyl]amino]-2-hydroxy-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

8
Patents

708.3027 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.30998 246.5
[M+Na]+ 731.29192 239.0
[M-H]- 707.29542 246.4
[M+NH4]+ 726.33652 241.0
[M+K]+ 747.26586 236.6
[M+H-H2O]+ 691.29996 237.3
[M+HCOO]- 753.30090 240.1
[M+CH3COO]- 767.31655 279.0
[M+Na-2H]- 729.27737 249.4
[M]+ 708.30215 243.0
[M]- 708.30325 243.0
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

patents stripe