CID 506896

(3s,4as,8as)-2-[(2r,3s)-3-[[(2s)-2-amino-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-n-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide

Structural Information

Molecular Formula
C30H50N4O3
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O)N
InChI
InChI=1S/C30H50N4O3/c1-29(2,3)26(31)28(37)32-23(16-20-12-8-7-9-13-20)25(35)19-34-18-22-15-11-10-14-21(22)17-24(34)27(36)33-30(4,5)6/h7-9,12-13,21-26,35H,10-11,14-19,31H2,1-6H3,(H,32,37)(H,33,36)/t21-,22+,23-,24-,25+,26+/m0/s1
InChIKey
CQAGSBTYYKPUHF-XCQFYCGYSA-N
Compound name
(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-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

514.3883 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.39558 225.8
[M+Na]+ 537.37752 220.2
[M-H]- 513.38102 226.3
[M+NH4]+ 532.42212 229.0
[M+K]+ 553.35146 218.2
[M+H-H2O]+ 497.38556 217.4
[M+HCOO]- 559.38650 229.8
[M+CH3COO]- 573.40215 254.2
[M+Na-2H]- 535.36297 220.9
[M]+ 514.38775 217.3
[M]- 514.38885 217.3
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.