CID 3077051

Brn 4337792

Structural Information

Molecular Formula
C24H28N4O2
SMILES
C1CCC2(C1)C3CCCC3=NC4=CC=CC=C4N2CCNC5=CC(=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C24H28N4O2/c29-28(30)19-8-5-7-18(17-19)25-15-16-27-23-12-2-1-10-22(23)26-21-11-6-9-20(21)24(27)13-3-4-14-24/h1-2,5,7-8,10,12,17,20,25H,3-4,6,9,11,13-16H2
InChIKey
FRVKESNANJVFRF-UHFFFAOYSA-N
Compound name
3-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 202.0
[M+Na]+ 427.21044 211.3
[M+NH4]+ 422.25504 210.5
[M+K]+ 443.18438 208.0
[M-H]- 403.21394 207.7
[M+Na-2H]- 425.19589 207.1
[M]+ 404.22067 204.9
[M]- 404.22177 204.9
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.