CID 3072683

143691-63-8

Structural Information

Molecular Formula
C23H25N3O4
SMILES
CCC(=O)NC1=CC=C(C=C1)C2=NN(C(CC3=CC4=C(C=C32)OCO4)C)C(=O)CC
InChI
InChI=1S/C23H25N3O4/c1-4-21(27)24-17-8-6-15(7-9-17)23-18-12-20-19(29-13-30-20)11-16(18)10-14(3)26(25-23)22(28)5-2/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,24,27)
InChIKey
KXSOVXOKIJTMIP-UHFFFAOYSA-N
Compound name
N-[4-(8-methyl-7-propanoyl-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

407.1845 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.19178 200.2
[M+Na]+ 430.17372 206.3
[M-H]- 406.17722 208.7
[M+NH4]+ 425.21832 208.8
[M+K]+ 446.14766 207.8
[M+H-H2O]+ 390.18176 191.4
[M+HCOO]- 452.18270 214.3
[M+CH3COO]- 466.19835 208.8
[M+Na-2H]- 428.15917 200.2
[M]+ 407.18395 201.1
[M]- 407.18505 201.1
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

patents stripe