CID 367781

Nsc637720

Structural Information

Molecular Formula
C25H20N2O4
SMILES
CC1=NC2=C(C=CC3=C2C(=O)C4=CC=CC=C4C3=O)NC(C1)C5=C(C(=CC=C5)OC)O
InChI
InChI=1S/C25H20N2O4/c1-13-12-19(16-8-5-9-20(31-2)24(16)29)27-18-11-10-17-21(22(18)26-13)25(30)15-7-4-3-6-14(15)23(17)28/h3-11,19,27,29H,12H2,1-2H3
InChIKey
AUMDYKOUHUXDRR-UHFFFAOYSA-N
Compound name
4-(2-hydroxy-3-methoxyphenyl)-2-methyl-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

412.1423 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.14958 203.2
[M+Na]+ 435.13152 212.3
[M-H]- 411.13502 209.3
[M+NH4]+ 430.17612 212.5
[M+K]+ 451.10546 209.7
[M+H-H2O]+ 395.13956 194.2
[M+HCOO]- 457.14050 214.9
[M+CH3COO]- 471.15615 211.1
[M+Na-2H]- 433.11697 205.4
[M]+ 412.14175 201.1
[M]- 412.14285 201.1
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.