CID 354287

Nsc605435

Structural Information

Molecular Formula
C22H21N3O4
SMILES
C=CCC12CC(OC1=NC3=CC=CC=C3NC2=O)COC4=CC=CC=C4C(=O)N
InChI
InChI=1S/C22H21N3O4/c1-2-11-22-12-14(13-28-18-10-6-3-7-15(18)19(23)26)29-21(22)25-17-9-5-4-8-16(17)24-20(22)27/h2-10,14H,1,11-13H2,(H2,23,26)(H,24,27)
InChIKey
PIOIJRVTEYTDQA-UHFFFAOYSA-N
Compound name
2-[(4-oxo-3a-prop-2-enyl-3,5-dihydro-2H-furo[3,2-c][1,5]benzodiazepin-2-yl)methoxy]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.1532 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.16048 194.4
[M+Na]+ 414.14242 200.9
[M-H]- 390.14592 200.5
[M+NH4]+ 409.18702 205.3
[M+K]+ 430.11636 199.5
[M+H-H2O]+ 374.15046 185.4
[M+HCOO]- 436.15140 208.7
[M+CH3COO]- 450.16705 202.6
[M+Na-2H]- 412.12787 196.1
[M]+ 391.15265 191.8
[M]- 391.15375 191.8
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.