CID 3077055

Brn 4337036

Structural Information

Molecular Formula
C25H29N3O2
SMILES
C1CCC2(C1)C3CCCC3=NC4=CC=CC=C4N2CCNC5=CC=CC=C5C(=O)O
InChI
InChI=1S/C25H29N3O2/c29-24(30)18-8-1-2-10-20(18)26-16-17-28-23-13-4-3-11-22(23)27-21-12-7-9-19(21)25(28)14-5-6-15-25/h1-4,8,10-11,13,19,26H,5-7,9,12,14-17H2,(H,29,30)
InChIKey
OLUAJMLVIKFTNI-UHFFFAOYSA-N
Compound name
2-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.22598 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.23326 199.7
[M+Na]+ 426.21520 207.9
[M+NH4]+ 421.25980 207.7
[M+K]+ 442.18914 203.4
[M-H]- 402.21870 203.4
[M+Na-2H]- 424.20065 204.3
[M]+ 403.22543 201.9
[M]- 403.22653 201.9
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.