CID 477378

(4as,8as)-2-[3-((r)-5-benzyl-3-carbamoylmethyl-2-oxo-pyrrolidin-1-yl)-2-hydroxy-propyl]-decahydro-isoquinoline-3-carboxylic acid tert-butylamide

Structural Information

Molecular Formula
C30H46N4O4
SMILES
CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(CN3[C@H](CC(C3=O)CC(=O)N)CC4=CC=CC=C4)O
InChI
InChI=1S/C30H46N4O4/c1-30(2,3)32-28(37)26-15-21-11-7-8-12-22(21)17-33(26)18-25(35)19-34-24(13-20-9-5-4-6-10-20)14-23(29(34)38)16-27(31)36/h4-6,9-10,21-26,35H,7-8,11-19H2,1-3H3,(H2,31,36)(H,32,37)/t21-,22+,23?,24-,25?,26?/m0/s1
InChIKey
LKBMWCQMSQSAHV-ZFYOJUEHSA-N
Compound name
(4aS,8aS)-2-[3-[(5R)-3-(2-amino-2-oxoethyl)-5-benzyl-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-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

526.3519 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.35918 230.2
[M+Na]+ 549.34112 226.9
[M-H]- 525.34462 233.2
[M+NH4]+ 544.38572 233.4
[M+K]+ 565.31506 222.6
[M+H-H2O]+ 509.34916 220.5
[M+HCOO]- 571.35010 234.6
[M+CH3COO]- 585.36575 252.8
[M+Na-2H]- 547.32657 221.6
[M]+ 526.35135 221.9
[M]- 526.35245 221.9
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.