CID 92045132

4-methoxydehydrocyclopeptin

Structural Information

Molecular Formula
C18H16N2O3
SMILES
CN1/C(=C\C2=CC=C(C=C2)OC)/C(=O)NC3=CC=CC=C3C1=O
InChI
InChI=1S/C18H16N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-11H,1-2H3,(H,19,21)/b16-11-
InChIKey
MWFWGXGLRBDFOQ-WJDWOHSUSA-N
Compound name
(3Z)-3-[(4-methoxyphenyl)methylidene]-4-methyl-1H-1,4-benzodiazepine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

308.1161 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.12338 171.5
[M+Na]+ 331.10532 179.3
[M-H]- 307.10882 176.6
[M+NH4]+ 326.14992 183.5
[M+K]+ 347.07926 178.3
[M+H-H2O]+ 291.11336 163.2
[M+HCOO]- 353.11430 188.0
[M+CH3COO]- 367.12995 181.5
[M+Na-2H]- 329.09077 174.2
[M]+ 308.11555 168.1
[M]- 308.11665 168.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.