CID 5899031

Nsc637718

Structural Information

Molecular Formula
C28H22N2O3
SMILES
CC1=NC2=C(C=CC3=C2C(=O)C4=CC=CC=C4C3=O)NC(C1)C5=CC=C(C=C5)/C=C/C(=O)C
InChI
InChI=1S/C28H22N2O3/c1-16-15-24(19-11-9-18(10-12-19)8-7-17(2)31)30-23-14-13-22-25(26(23)29-16)28(33)21-6-4-3-5-20(21)27(22)32/h3-14,24,30H,15H2,1-2H3/b8-7+
InChIKey
MBWCXQXITVVBQQ-BQYQJAHWSA-N
Compound name
2-methyl-4-[4-[(E)-3-oxobut-1-enyl]phenyl]-4,5-dihydro-3H-naphtho[3,2-g][1,5]benzodiazepine-8,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.16306 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.17034 209.6
[M+Na]+ 457.15228 217.6
[M-H]- 433.15578 216.1
[M+NH4]+ 452.19688 218.3
[M+K]+ 473.12622 213.4
[M+H-H2O]+ 417.16032 200.2
[M+HCOO]- 479.16126 221.1
[M+CH3COO]- 493.17691 216.8
[M+Na-2H]- 455.13773 210.3
[M]+ 434.16251 206.3
[M]- 434.16361 206.3
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.