CID 496726

Nsc697767

Structural Information

Molecular Formula
C20H20N2O4
SMILES
COC1=C(C=C2C(=C1)C(=O)N3CCCC3C(=O)N2)OCC4=CC=CC=C4
InChI
InChI=1S/C20H20N2O4/c1-25-17-10-14-15(11-18(17)26-12-13-6-3-2-4-7-13)21-19(23)16-8-5-9-22(16)20(14)24/h2-4,6-7,10-11,16H,5,8-9,12H2,1H3,(H,21,23)
InChIKey
XMSFBYAKGKJGAQ-UHFFFAOYSA-N
Compound name
2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

352.1423 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14958 183.3
[M+Na]+ 375.13152 190.0
[M-H]- 351.13502 189.1
[M+NH4]+ 370.17612 195.9
[M+K]+ 391.10546 188.4
[M+H-H2O]+ 335.13956 175.0
[M+HCOO]- 397.14050 198.1
[M+CH3COO]- 411.15615 192.4
[M+Na-2H]- 373.11697 184.1
[M]+ 352.14175 180.8
[M]- 352.14285 180.8
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

patents stripe