CID 475967

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

Structural Information

Molecular Formula
C32H47N5O3
SMILES
CC1=C(C=C(C=C1N)N)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C32H47N5O3/c1-20-25(16-24(33)17-26(20)34)30(39)35-27(14-21-10-6-5-7-11-21)29(38)19-37-18-23-13-9-8-12-22(23)15-28(37)31(40)36-32(2,3)4/h5-7,10-11,16-17,22-23,27-29,38H,8-9,12-15,18-19,33-34H2,1-4H3,(H,35,39)(H,36,40)/t22-,23+,27-,28-,29-/m0/s1
InChIKey
IMXMKPXSBNNULG-AJRHGHNLSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2S,3S)-3-[(3,5-diamino-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-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

549.3679 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.37518 233.6
[M+Na]+ 572.35712 229.8
[M-H]- 548.36062 237.4
[M+NH4]+ 567.40172 234.7
[M+K]+ 588.33106 226.2
[M+H-H2O]+ 532.36516 223.2
[M+HCOO]- 594.36610 240.9
[M+CH3COO]- 608.38175 264.7
[M+Na-2H]- 570.34257 227.8
[M]+ 549.36735 224.1
[M]- 549.36845 224.1
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.