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]+ 309.123376 171.5
[M+Na]+ 331.105318 179.3
[M-H]- 307.108824 176.6
[M+NH4]+ 326.149923 183.5
[M+K]+ 347.079258 178.3
[M+H-H2O]+ 291.113360 163.2
[M+HCOO]- 353.114301 188.0
[M+CH3COO]- 367.129951 181.5
[M+Na-2H]- 329.090766 174.2
[M]+ 308.11555142 168.1
[M]- 308.11664858 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.