CID 3077054

Brn 4338013

Structural Information

Molecular Formula
C26H31N3O2
SMILES
COC(=O)C1=CC=C(C=C1)NCCN2C3=CC=CC=C3N=C4CCCC4C25CCCC5
InChI
InChI=1S/C26H31N3O2/c1-31-25(30)19-11-13-20(14-12-19)27-17-18-29-24-10-3-2-8-23(24)28-22-9-6-7-21(22)26(29)15-4-5-16-26/h2-3,8,10-14,21,27H,4-7,9,15-18H2,1H3
InChIKey
PPRSBOWRPJPSEO-UHFFFAOYSA-N
Compound name
methyl 4-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.24164 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.24892 204.2
[M+Na]+ 440.23086 212.8
[M+NH4]+ 435.27546 212.4
[M+K]+ 456.20480 207.7
[M-H]- 416.23436 208.3
[M+Na-2H]- 438.21631 209.0
[M]+ 417.24109 206.6
[M]- 417.24219 206.6
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.