CID 3088956

119707-40-3

Structural Information

Molecular Formula
C24H19N3O4
SMILES
CC1=CC2=C(C=C1)OC3C(=CNC4=C(N3CC5=CC=CC=C5)C(=CC=C4)[N+](=O)[O-])C2=O
InChI
InChI=1S/C24H19N3O4/c1-15-10-11-21-17(12-15)23(28)18-13-25-19-8-5-9-20(27(29)30)22(19)26(24(18)31-21)14-16-6-3-2-4-7-16/h2-13,24-25H,14H2,1H3
InChIKey
AQRZMRUBDKPWJU-UHFFFAOYSA-N
Compound name
6-benzyl-2-methyl-7-nitro-5a,11-dihydrochromeno[2,3-b][1,5]benzodiazepin-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.13754 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.14482 201.5
[M+Na]+ 436.12676 207.6
[M-H]- 412.13026 208.7
[M+NH4]+ 431.17136 208.6
[M+K]+ 452.10070 202.5
[M+H-H2O]+ 396.13480 195.5
[M+HCOO]- 458.13574 214.4
[M+CH3COO]- 472.15139 220.9
[M+Na-2H]- 434.11221 208.0
[M]+ 413.13699 197.2
[M]- 413.13809 197.2
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.