CID 146638

116564-79-5

Structural Information

Molecular Formula
C21H24N2O4
SMILES
COC1C2CCCN2C(=O)C3=CC(=C(C=C3N1)OCC4=CC=CC=C4)OC
InChI
InChI=1S/C21H24N2O4/c1-25-18-11-15-16(12-19(18)27-13-14-7-4-3-5-8-14)22-20(26-2)17-9-6-10-23(17)21(15)24/h3-5,7-8,11-12,17,20,22H,6,9-10,13H2,1-2H3
InChIKey
JQAVIEKARQOLKU-UHFFFAOYSA-N
Compound name
2,6-dimethoxy-3-phenylmethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.1736 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.18088 188.8
[M+Na]+ 391.16282 199.1
[M+NH4]+ 386.20742 194.9
[M+K]+ 407.13676 195.2
[M-H]- 367.16632 190.9
[M+Na-2H]- 389.14827 191.8
[M]+ 368.17305 190.8
[M]- 368.17415 190.8
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.