CID 477689

Chembl290872

Structural Information

Molecular Formula
C33H53N3O5
SMILES
CC[C@H](C)[C@@H](C(=O)OC)NC(=O)[C@H](CC1=CC=CC=C1)CC(CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O
InChI
InChI=1S/C33H53N3O5/c1-7-22(2)29(32(40)41-6)34-30(38)26(17-23-13-9-8-10-14-23)18-27(37)21-36-20-25-16-12-11-15-24(25)19-28(36)31(39)35-33(3,4)5/h8-10,13-14,22,24-29,37H,7,11-12,15-21H2,1-6H3,(H,34,38)(H,35,39)/t22-,24-,25+,26+,27?,28-,29-/m0/s1
InChIKey
MULIVNLWGBITIW-APXYATBDSA-N
Compound name
methyl (2S,3S)-2-[[(2R)-5-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-hydroxypentanoyl]amino]-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.3985 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.40578 239.9
[M+Na]+ 594.38772 232.7
[M-H]- 570.39122 240.0
[M+NH4]+ 589.43232 240.6
[M+K]+ 610.36166 231.6
[M+H-H2O]+ 554.39576 230.7
[M+HCOO]- 616.39670 242.5
[M+CH3COO]- 630.41235 262.7
[M+Na-2H]- 592.37317 230.9
[M]+ 571.39795 235.4
[M]- 571.39905 235.4
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.