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

19
Patents

393.16885 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.176126 195.8
[M+Na]+ 416.158068 202.3
[M-H]- 392.161574 204.5
[M+NH4]+ 411.202673 204.9
[M+K]+ 432.132008 204.0
[M+H-H2O]+ 376.166110 187.2
[M+HCOO]- 438.167051 210.2
[M+CH3COO]- 452.182701 204.8
[M+Na-2H]- 414.143516 196.3
[M]+ 393.16830142 196.4
[M]- 393.16939858 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