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]+ 422.17104 199.8
[M+Na]+ 444.15298 205.9
[M-H]- 420.15648 209.9
[M+NH4]+ 439.19758 208.2
[M+K]+ 460.12692 209.6
[M+H-H2O]+ 404.16102 191.4
[M+HCOO]- 466.16196 213.8
[M+CH3COO]- 480.17761 232.8
[M+Na-2H]- 442.13843 198.7
[M]+ 421.16321 202.0
[M]- 421.16431 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