CID 15649436

Dehydrocyclopeptine

Structural Information

Molecular Formula

C₁₇H₁₄N₂O₂

SMILES

CN1/C(=C\C2=CC=CC=C2)/C(=O)NC3=CC=CC=C3C1=O

InChI

InChI=1S/C17H14N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-11H,1H3,(H,18,20)/b15-11-

InChIKey

FYVKHLSOIIPVEH-PTNGSMBKSA-N

Compound name

(3Z)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2
Patents: 278.10553 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	279.112806	164.1
[M+Na]+	301.094748	171.8
[M-H]-	277.098254	169.0
[M+NH4]+	296.139353	177.1
[M+K]+	317.068688	169.9
[M+H-H2O]+	261.102790	156.0
[M+HCOO]-	323.103731	180.8
[M+CH3COO]-	337.119381	174.4
[M+Na-2H]-	299.080196	168.0
[M]+	278.10498142	158.7
[M]-	278.10607858	158.7

Literature stripe

literature stripe

Patent stripe

patents stripe