CID 3072682

143691-58-1

Structural Information

Molecular Formula
C23H23N3O5
SMILES
CC1CC2=CC3=C(C=C2C(=NN1C(=O)C)C4=CC=C(C=C4)N(C(=O)C)C(=O)C)OCO3
InChI
InChI=1S/C23H23N3O5/c1-13-9-18-10-21-22(31-12-30-21)11-20(18)23(24-26(13)16(4)29)17-5-7-19(8-6-17)25(14(2)27)15(3)28/h5-8,10-11,13H,9,12H2,1-4H3
InChIKey
QZRRXTLVABJLGL-UHFFFAOYSA-N
Compound name
N-acetyl-N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

421.16376 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.171036 199.8
[M+Na]+ 444.152978 205.9
[M-H]- 420.156484 209.9
[M+NH4]+ 439.197583 208.2
[M+K]+ 460.126918 209.6
[M+H-H2O]+ 404.161020 191.4
[M+HCOO]- 466.161961 213.8
[M+CH3COO]- 480.177611 232.8
[M+Na-2H]- 442.138426 198.7
[M]+ 421.16321142 202.0
[M]- 421.16430858 202.0
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