CID 3088953

6,11-dihydro-7-nitro-6-(phenylmethyl)-(1)benzopyrano(2,3-b)(1,5)benzodiazepin-13(5ah)-one

Structural Information

Molecular Formula
C23H17N3O4
SMILES
C1=CC=C(C=C1)CN2C3C(=CNC4=C2C(=CC=C4)[N+](=O)[O-])C(=O)C5=CC=CC=C5O3
InChI
InChI=1S/C23H17N3O4/c27-22-16-9-4-5-12-20(16)30-23-17(22)13-24-18-10-6-11-19(26(28)29)21(18)25(23)14-15-7-2-1-3-8-15/h1-13,23-24H,14H2
InChIKey
ZMOIRIGLTMXLKP-UHFFFAOYSA-N
Compound name
6-benzyl-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

399.12192 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.12920 195.8
[M+Na]+ 422.11114 201.5
[M-H]- 398.11464 202.8
[M+NH4]+ 417.15574 203.1
[M+K]+ 438.08508 196.4
[M+H-H2O]+ 382.11918 189.8
[M+HCOO]- 444.12012 209.1
[M+CH3COO]- 458.13577 217.1
[M+Na-2H]- 420.09659 203.5
[M]+ 399.12137 190.8
[M]- 399.12247 190.8
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.