CID 3077684

135264-68-5

Structural Information

Molecular Formula
C24H29N3O
SMILES
COC1=CC=CC=C1NCN2C3=CC=CC=C3N=C4CCCC4C25CCCC5
InChI
InChI=1S/C24H29N3O/c1-28-23-14-5-3-11-21(23)25-17-27-22-13-4-2-10-20(22)26-19-12-8-9-18(19)24(27)15-6-7-16-24/h2-5,10-11,13-14,18,25H,6-9,12,15-17H2,1H3
InChIKey
DDJKTRKQOBAHMF-UHFFFAOYSA-N
Compound name
2-methoxy-N-(spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.23105 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.238326 194.4
[M+Na]+ 398.220268 199.6
[M-H]- 374.223774 203.0
[M+NH4]+ 393.264873 210.0
[M+K]+ 414.194208 194.9
[M+H-H2O]+ 358.228310 184.4
[M+HCOO]- 420.229251 210.3
[M+CH3COO]- 434.244901 202.7
[M+Na-2H]- 396.205716 194.4
[M]+ 375.23050142 188.8
[M]- 375.23159858 188.8
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.