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 205.2
[M+Na]+ 440.23086 209.2
[M-H]- 416.23436 213.6
[M+NH4]+ 435.27546 219.0
[M+K]+ 456.20480 205.2
[M+H-H2O]+ 400.23890 195.3
[M+HCOO]- 462.23984 219.8
[M+CH3COO]- 476.25549 212.5
[M+Na-2H]- 438.21631 203.5
[M]+ 417.24109 200.3
[M]- 417.24219 200.3
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.