CID 3077683

135264-67-4

Structural Information

Molecular Formula
C24H29N3O
SMILES
COC1=CC=C(C=C1)NCN2C3=CC=CC=C3N=C4CCCC4C25CCCC5
InChI
InChI=1S/C24H29N3O/c1-28-19-13-11-18(12-14-19)25-17-27-23-10-3-2-8-22(23)26-21-9-6-7-20(21)24(27)15-4-5-16-24/h2-3,8,10-14,20,25H,4-7,9,15-17H2,1H3
InChIKey
SMDMGUHHTHZZDF-UHFFFAOYSA-N
Compound name
4-methoxy-N-(spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.23105 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.23833 194.4
[M+Na]+ 398.22027 199.6
[M-H]- 374.22377 203.0
[M+NH4]+ 393.26487 210.0
[M+K]+ 414.19421 194.9
[M+H-H2O]+ 358.22831 184.4
[M+HCOO]- 420.22925 210.3
[M+CH3COO]- 434.24490 202.7
[M+Na-2H]- 396.20572 194.4
[M]+ 375.23050 188.8
[M]- 375.23160 188.8
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.