CID 3072685

143691-66-1

Structural Information

Molecular Formula
C22H23N3O4
SMILES
CCC(=O)NC1=CC=C(C=C1)C2=NN(C(CC3=CC4=C(C=C32)OCO4)C)C(=O)C
InChI
InChI=1S/C22H23N3O4/c1-4-21(27)23-17-7-5-15(6-8-17)22-18-11-20-19(28-12-29-20)10-16(18)9-13(2)25(24-22)14(3)26/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,23,27)
InChIKey
JLAHAVHKKNXOJO-UHFFFAOYSA-N
Compound name
N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

393.16885 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.17613 195.8
[M+Na]+ 416.15807 202.3
[M-H]- 392.16157 204.5
[M+NH4]+ 411.20267 204.9
[M+K]+ 432.13201 204.0
[M+H-H2O]+ 376.16611 187.2
[M+HCOO]- 438.16705 210.2
[M+CH3COO]- 452.18270 204.8
[M+Na-2H]- 414.14352 196.3
[M]+ 393.16830 196.4
[M]- 393.16940 196.4
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