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]+ 432.18056 204.7
[M+Na]+ 454.16250 209.7
[M-H]- 430.16600 215.6
[M+NH4]+ 449.20710 215.8
[M+K]+ 470.13644 209.0
[M+H-H2O]+ 414.17054 196.1
[M+HCOO]- 476.17148 217.0
[M+CH3COO]- 490.18713 212.6
[M+Na-2H]- 452.14795 203.4
[M]+ 431.17273 200.8
[M]- 431.17383 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.