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 204.2
[M+Na]+ 424.27232 207.9
[M-H]- 400.27582 212.2
[M+NH4]+ 419.31692 218.7
[M+K]+ 440.24626 202.4
[M+H-H2O]+ 384.28036 194.0
[M+HCOO]- 446.28130 217.9
[M+CH3COO]- 460.29695 211.2
[M+Na-2H]- 422.25777 201.5
[M]+ 401.28255 197.5
[M]- 401.28365 197.5
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.