CID 3075242

173087-59-7

Structural Information

Molecular Formula
C21H22N4O4
SMILES
CC1CC2=CC3=C(C=C2C(=NN1C(=O)C)C4=CC=C(C=C4)NC(=O)CN)OCO3
InChI
InChI=1S/C21H22N4O4/c1-12-7-15-8-18-19(29-11-28-18)9-17(15)21(24-25(12)13(2)26)14-3-5-16(6-4-14)23-20(27)10-22/h3-6,8-9,12H,7,10-11,22H2,1-2H3,(H,23,27)
InChIKey
XVMOXVNNERRUKJ-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]-2-aminoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

394.1641 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.171376 196.7
[M+Na]+ 417.153318 202.8
[M-H]- 393.156824 205.2
[M+NH4]+ 412.197923 205.2
[M+K]+ 433.127258 204.9
[M+H-H2O]+ 377.161360 187.6
[M+HCOO]- 439.162301 211.8
[M+CH3COO]- 453.177951 205.3
[M+Na-2H]- 415.138766 197.5
[M]+ 394.16355142 195.6
[M]- 394.16464858 195.6
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