CID 54661397

Chebi:103236

Structural Information

Molecular Formula
C24H35N3O3
SMILES
CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)/C=C/C)[C@@H]1N2CC4CCCC4)CO
InChI
InChI=1S/C24H35N3O3/c1-3-7-17-10-11-19-22-21(23(29)25-12-4-2)18(15-28)20(14-27(19)24(17)30)26(22)13-16-8-5-6-9-16/h3,7,10-11,16,18,20-22,28H,4-6,8-9,12-15H2,1-2H3,(H,25,29)/b7-3+/t18-,20-,21+,22+/m1/s1
InChIKey
GKHQQRXCSHYBEI-OTWWIGBLSA-N
Compound name
(1R,9S,10S,11S)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.26785 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.27513 204.7
[M+Na]+ 436.25707 208.5
[M-H]- 412.26057 206.6
[M+NH4]+ 431.30167 217.9
[M+K]+ 452.23101 202.1
[M+H-H2O]+ 396.26511 197.0
[M+HCOO]- 458.26605 215.9
[M+CH3COO]- 472.28170 228.9
[M+Na-2H]- 434.24252 199.0
[M]+ 413.26730 203.3
[M]- 413.26840 203.3
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.