CID 5271627

1,2,3-oxadiazolium, 4-(2,3-dihydro-2-phenyl-1h-1,5-benzodiazepin-4-yl)-3-(3,4-dimethylphenyl)-5-hydroxy-, inner salt

Structural Information

Molecular Formula
C25H22N4O2
SMILES
CC1=C(C=C(C=C1)N2/C(=C/3\CC(N=C4C=CC=CC4=N3)C5=CC=CC=C5)/C(=O)ON2)C
InChI
InChI=1S/C25H22N4O2/c1-16-12-13-19(14-17(16)2)29-24(25(30)31-28-29)23-15-22(18-8-4-3-5-9-18)26-20-10-6-7-11-21(20)27-23/h3-14,22,28H,15H2,1-2H3/b24-23+
InChIKey
GMUUBEMGQASXNR-WCWDXBQESA-N
Compound name
(4E)-3-(3,4-dimethylphenyl)-4-(2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-ylidene)oxadiazolidin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.1743 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.18158 206.3
[M+Na]+ 433.16352 214.9
[M-H]- 409.16702 215.6
[M+NH4]+ 428.20812 211.5
[M+K]+ 449.13746 211.0
[M+H-H2O]+ 393.17156 193.6
[M+HCOO]- 455.17250 219.4
[M+CH3COO]- 469.18815 213.9
[M+Na-2H]- 431.14897 205.3
[M]+ 410.17375 202.0
[M]- 410.17485 202.0
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.