CID 3077686

135264-70-9

Structural Information

Molecular Formula
C27H34N4
SMILES
C1CCC2(C1)C3CCCC3=NC4=CC=CC=C4N2CN5CCN(CC5)C6=CC=CC=C6
InChI
InChI=1S/C27H34N4/c1-2-9-22(10-3-1)30-19-17-29(18-20-30)21-31-26-14-5-4-12-25(26)28-24-13-8-11-23(24)27(31)15-6-7-16-27/h1-5,9-10,12,14,23H,6-8,11,13,15-21H2
InChIKey
GKWJOTCJRDMLTB-UHFFFAOYSA-N
Compound name
5-[(4-phenylpiperazin-1-yl)methyl]spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.27835 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.28563 207.6
[M+Na]+ 437.26757 211.1
[M-H]- 413.27107 215.1
[M+NH4]+ 432.31217 218.3
[M+K]+ 453.24151 204.0
[M+H-H2O]+ 397.27561 192.9
[M+HCOO]- 459.27655 215.7
[M+CH3COO]- 473.29220 212.8
[M+Na-2H]- 435.25302 202.9
[M]+ 414.27780 196.4
[M]- 414.27890 196.4
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.