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]+ 353.149576 183.3
[M+Na]+ 375.131518 190.0
[M-H]- 351.135024 189.1
[M+NH4]+ 370.176123 195.9
[M+K]+ 391.105458 188.4
[M+H-H2O]+ 335.139560 175.0
[M+HCOO]- 397.140501 198.1
[M+CH3COO]- 411.156151 192.4
[M+Na-2H]- 373.116966 184.1
[M]+ 352.14175142 180.8
[M]- 352.14284858 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