CID 506894

(3s,4as,8as)-2-[(2r,3s)-3-[[(2s)-2-acetamido-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
C32H52N4O4
SMILES
CC(=O)N[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)C(C)(C)C
InChI
InChI=1S/C32H52N4O4/c1-21(37)33-28(31(2,3)4)30(40)34-25(17-22-13-9-8-10-14-22)27(38)20-36-19-24-16-12-11-15-23(24)18-26(36)29(39)35-32(5,6)7/h8-10,13-14,23-28,38H,11-12,15-20H2,1-7H3,(H,33,37)(H,34,40)(H,35,39)/t23-,24+,25-,26-,27+,28+/m0/s1
InChIKey
SSNAJZQGAAMEJL-MUJQFDPKSA-N
Compound name
(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-acetamido-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

556.39886 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.40614 233.7
[M+Na]+ 579.38808 227.0
[M-H]- 555.39158 234.3
[M+NH4]+ 574.43268 235.2
[M+K]+ 595.36202 226.0
[M+H-H2O]+ 539.39612 225.3
[M+HCOO]- 601.39706 237.1
[M+CH3COO]- 615.41271 262.1
[M+Na-2H]- 577.37353 228.5
[M]+ 556.39831 227.0
[M]- 556.39941 227.0
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.