CID 5482283

Ro 33-2910

Structural Information

Molecular Formula
C30H49N3O3
SMILES
CC(C)(C)CNC(=O)[C@H](CC1=CC=CC=C1)[C@@H](CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O
InChI
InChI=1S/C30H49N3O3/c1-29(2,3)20-31-27(35)24(16-21-12-8-7-9-13-21)26(34)19-33-18-23-15-11-10-14-22(23)17-25(33)28(36)32-30(4,5)6/h7-9,12-13,22-26,34H,10-11,14-20H2,1-6H3,(H,31,35)(H,32,36)/t22-,23+,24+,25-,26+/m0/s1
InChIKey
GBNMLVPVLYRTQR-FMTGGWRCSA-N
Compound name
(3S,4aS,8aS)-2-[(2S,3R)-3-benzyl-4-(2,2-dimethylpropylamino)-2-hydroxy-4-oxobutyl]-N-tert-butyl-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

499.37738 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.38466 224.9
[M+Na]+ 522.36660 220.4
[M-H]- 498.37010 225.8
[M+NH4]+ 517.41120 229.3
[M+K]+ 538.34054 217.4
[M+H-H2O]+ 482.37464 216.1
[M+HCOO]- 544.37558 229.4
[M+CH3COO]- 558.39123 248.3
[M+Na-2H]- 520.35205 221.0
[M]+ 499.37683 218.5
[M]- 499.37793 218.5
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.