CID 515898

Bdbm9308

Structural Information

Molecular Formula
C35H50N6O5
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H]([C@H]4CCOC4)NC(=O)C5=NC=CN=C5)O
InChI
InChI=1S/C35H50N6O5/c1-35(2,3)40-33(44)29-18-24-11-7-8-12-25(24)20-41(29)21-30(42)27(17-23-9-5-4-6-10-23)38-34(45)31(26-13-16-46-22-26)39-32(43)28-19-36-14-15-37-28/h4-6,9-10,14-15,19,24-27,29-31,42H,7-8,11-13,16-18,20-22H2,1-3H3,(H,38,45)(H,39,43)(H,40,44)/t24-,25+,26-,27-,29-,30+,31-/m0/s1
InChIKey
DBSUAMMVSYETMT-ULAXQUARSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(3R)-oxolan-3-yl]-2-(pyrazine-2-carbonylamino)acetyl]amino]-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

1
References

0
Patents

634.3843 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.39158 241.0
[M+Na]+ 657.37352 231.8
[M-H]- 633.37702 245.8
[M+NH4]+ 652.41812 235.2
[M+K]+ 673.34746 231.0
[M+H-H2O]+ 617.38156 229.2
[M+HCOO]- 679.38250 242.0
[M+CH3COO]- 693.39815 271.5
[M+Na-2H]- 655.35897 235.5
[M]+ 634.38375 231.7
[M]- 634.38485 231.7
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.