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

18
Patents

394.1641 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.17138 196.7
[M+Na]+ 417.15332 202.8
[M-H]- 393.15682 205.2
[M+NH4]+ 412.19792 205.2
[M+K]+ 433.12726 204.9
[M+H-H2O]+ 377.16136 187.6
[M+HCOO]- 439.16230 211.8
[M+CH3COO]- 453.17795 205.3
[M+Na-2H]- 415.13877 197.5
[M]+ 394.16355 195.6
[M]- 394.16465 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