CID 394467

Nsc697940

Structural Information

Molecular Formula
C26H25NO5
SMILES
COC(=O)C1=CN(C2(C1C(=O)OC(=O)C3=CC=CC=C32)C4=CC=CC=C4)C5CCCCC5
InChI
InChI=1S/C26H25NO5/c1-31-23(28)20-16-27(18-12-6-3-7-13-18)26(17-10-4-2-5-11-17)21-15-9-8-14-19(21)24(29)32-25(30)22(20)26/h2,4-5,8-11,14-16,18,22H,3,6-7,12-13H2,1H3
InChIKey
SLJMMFIQKYFVQJ-UHFFFAOYSA-N
Compound name
methyl 1-cyclohexyl-4,6-dioxo-10b-phenyl-3aH-[2]benzoxepino[5,4-b]pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.17328 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.180556 204.7
[M+Na]+ 454.162498 209.7
[M-H]- 430.166004 215.6
[M+NH4]+ 449.207103 215.8
[M+K]+ 470.136438 209.0
[M+H-H2O]+ 414.170540 196.1
[M+HCOO]- 476.171481 217.0
[M+CH3COO]- 490.187131 212.6
[M+Na-2H]- 452.147946 203.4
[M]+ 431.17273142 200.8
[M]- 431.17382858 200.8
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.