CID 3077050

Brn 4337834

Structural Information

Molecular Formula
C24H28N4O2
SMILES
C1CCC2(C1)C3CCCC3=NC4=CC=CC=C4N2CCNC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C24H28N4O2/c29-28(30)19-12-10-18(11-13-19)25-16-17-27-23-9-2-1-7-22(23)26-21-8-5-6-20(21)24(27)14-3-4-15-24/h1-2,7,9-13,20,25H,3-6,8,14-17H2
InChIKey
BGCZSFLRJBZLKH-UHFFFAOYSA-N
Compound name
4-nitro-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

404.22122 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.22850 201.6
[M+Na]+ 427.21044 204.1
[M-H]- 403.21394 209.9
[M+NH4]+ 422.25504 214.6
[M+K]+ 443.18438 196.5
[M+H-H2O]+ 387.21848 195.2
[M+HCOO]- 449.21942 217.8
[M+CH3COO]- 463.23507 219.0
[M+Na-2H]- 425.19589 203.9
[M]+ 404.22067 193.2
[M]- 404.22177 193.2
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.