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 188.2
[M+Na]+ 391.16282 194.2
[M-H]- 367.16632 193.8
[M+NH4]+ 386.20742 200.3
[M+K]+ 407.13676 193.0
[M+H-H2O]+ 351.17086 179.7
[M+HCOO]- 413.17180 202.5
[M+CH3COO]- 427.18745 196.9
[M+Na-2H]- 389.14827 188.5
[M]+ 368.17305 186.7
[M]- 368.17415 186.7
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.