CID 3077046

Brn 4335453

Structural Information

Molecular Formula
C25H31N3O
SMILES
COC1=CC=C(C=C1)NCCN2C3=CC=CC=C3N=C4CCCC4C25CCCC5
InChI
InChI=1S/C25H31N3O/c1-29-20-13-11-19(12-14-20)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
BWAQGCRALANEEP-UHFFFAOYSA-N
Compound name
4-methoxy-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

389.2467 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.253976 198.6
[M+Na]+ 412.235918 203.3
[M-H]- 388.239424 206.9
[M+NH4]+ 407.280523 213.6
[M+K]+ 428.209858 198.4
[M+H-H2O]+ 372.243960 188.4
[M+HCOO]- 434.244901 214.1
[M+CH3COO]- 448.260551 206.4
[M+Na-2H]- 410.221366 198.0
[M]+ 389.24615142 193.2
[M]- 389.24724858 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.