CID 496732

Nsc697773

Structural Information

Molecular Formula
C22H24N2O4
SMILES
COCN1C2=C(C=C(C(=C2)CC3=CC=CC=C3)OC)C(=O)N4CCCC4C1=O
InChI
InChI=1S/C22H24N2O4/c1-27-14-24-19-12-16(11-15-7-4-3-5-8-15)20(28-2)13-17(19)21(25)23-10-6-9-18(23)22(24)26/h3-5,7-8,12-13,18H,6,9-11,14H2,1-2H3
InChIKey
ZROCCBGWOHSRHT-UHFFFAOYSA-N
Compound name
3-benzyl-2-methoxy-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.1736 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.18088 191.9
[M+Na]+ 403.16282 199.0
[M-H]- 379.16632 199.0
[M+NH4]+ 398.20742 204.4
[M+K]+ 419.13676 197.8
[M+H-H2O]+ 363.17086 183.3
[M+HCOO]- 425.17180 207.5
[M+CH3COO]- 439.18745 201.1
[M+Na-2H]- 401.14827 191.4
[M]+ 380.17305 192.1
[M]- 380.17415 192.1
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.