CID 506893

(3s,4as,8as)-2-[(2r,3s)-3-[[(2s)-2-acetamido-4-oxo-pentanoyl]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
C31H48N4O5
SMILES
CC(=O)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)NC(=O)C
InChI
InChI=1S/C31H48N4O5/c1-20(36)15-26(32-21(2)37)29(39)33-25(16-22-11-7-6-8-12-22)28(38)19-35-18-24-14-10-9-13-23(24)17-27(35)30(40)34-31(3,4)5/h6-8,11-12,23-28,38H,9-10,13-19H2,1-5H3,(H,32,37)(H,33,39)(H,34,40)/t23-,24+,25-,26-,27-,28+/m0/s1
InChIKey
UDDKDVRCJCKSKV-ZXOGEQNHSA-N
Compound name
(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-acetamido-4-oxopentanoyl]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

556.3625 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.36978 232.3
[M+Na]+ 579.35172 225.4
[M-H]- 555.35522 232.8
[M+NH4]+ 574.39632 233.2
[M+K]+ 595.32566 224.6
[M+H-H2O]+ 539.35976 223.3
[M+HCOO]- 601.36070 236.9
[M+CH3COO]- 615.37635 262.0
[M+Na-2H]- 577.33717 225.2
[M]+ 556.36195 225.8
[M]- 556.36305 225.8
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.