CID 3077057

133308-04-0

Structural Information

Molecular Formula
C27H35N3
SMILES
CC(C)C1=CC=C(C=C1)NCCN2C3=CC=CC=C3N=C4CCCC4C25CCCC5
InChI
InChI=1S/C27H35N3/c1-20(2)21-12-14-22(15-13-21)28-18-19-30-26-11-4-3-9-25(26)29-24-10-7-8-23(24)27(30)16-5-6-17-27/h3-4,9,11-15,20,23,28H,5-8,10,16-19H2,1-2H3
InChIKey
TWLAUSWJNPQYEY-UHFFFAOYSA-N
Compound name
4-propan-2-yl-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

401.2831 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.29038 203.0
[M+Na]+ 424.27232 212.3
[M+NH4]+ 419.31692 212.4
[M+K]+ 440.24626 206.1
[M-H]- 400.27582 208.2
[M+Na-2H]- 422.25777 208.4
[M]+ 401.28255 206.0
[M]- 401.28365 206.0
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.