CID 496524

Nsc692777

Structural Information

Molecular Formula
C20H19N3O6
SMILES
C1CC2C(N(C3=C(C=CC(=C3)[N+](=O)[O-])C(=O)N2C1)C(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C20H19N3O6/c24-18-15-9-8-14(23(27)28)11-17(15)22(19(25)16-7-4-10-21(16)18)20(26)29-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16,19,25H,4,7,10,12H2
InChIKey
NGVOOCVAZCEYHR-UHFFFAOYSA-N
Compound name
benzyl 6-hydroxy-3-nitro-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.12738 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.13466 193.2
[M+Na]+ 420.11660 197.1
[M-H]- 396.12010 199.1
[M+NH4]+ 415.16120 202.8
[M+K]+ 436.09054 193.8
[M+H-H2O]+ 380.12464 188.8
[M+HCOO]- 442.12558 207.8
[M+CH3COO]- 456.14123 212.8
[M+Na-2H]- 418.10205 195.7
[M]+ 397.12683 188.5
[M]- 397.12793 188.5
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.