CID 3077045

Brn 4333470

Structural Information

Molecular Formula
C25H31N3
SMILES
CC1=CC=C(C=C1)NCCN2C3=CC=CC=C3N=C4CCCC4C25CCCC5
InChI
InChI=1S/C25H31N3/c1-19-11-13-20(14-12-19)26-17-18-28-24-10-3-2-8-23(24)27-22-9-6-7-21(22)25(28)15-4-5-16-25/h2-3,8,10-14,21,26H,4-7,9,15-18H2,1H3
InChIKey
JBPPOPTZKRNWMB-UHFFFAOYSA-N
Compound name
4-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.2518 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.25908 195.9
[M+Na]+ 396.24102 200.8
[M-H]- 372.24452 204.3
[M+NH4]+ 391.28562 211.6
[M+K]+ 412.21496 195.1
[M+H-H2O]+ 356.24906 185.7
[M+HCOO]- 418.25000 211.3
[M+CH3COO]- 432.26565 203.9
[M+Na-2H]- 394.22647 195.1
[M]+ 373.25125 189.2
[M]- 373.25235 189.2
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.