CID 382376

Nsc669934

Structural Information

Molecular Formula
C21H20ClN5O5
SMILES
COC(=O)CC1=C(C(=O)N2CCN3C2=C1CCC3)N4C(=O)N(C(=O)N4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C21H20ClN5O5/c1-32-16(28)11-15-14-3-2-8-24-9-10-25(18(14)24)19(29)17(15)27-21(31)26(20(30)23-27)13-6-4-12(22)5-7-13/h4-7H,2-3,8-11H2,1H3,(H,23,30)
InChIKey
IGEZIHXZIFDRTM-UHFFFAOYSA-N
Compound name
methyl 2-[6-[4-(4-chlorophenyl)-3,5-dioxo-1,2,4-triazolidin-1-yl]-5-oxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-7-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.1153 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.12258 205.8
[M+Na]+ 480.10452 216.3
[M-H]- 456.10802 210.5
[M+NH4]+ 475.14912 213.5
[M+K]+ 496.07846 209.4
[M+H-H2O]+ 440.11256 195.6
[M+HCOO]- 502.11350 213.1
[M+CH3COO]- 516.12915 213.6
[M+Na-2H]- 478.08997 202.0
[M]+ 457.11475 210.8
[M]- 457.11585 210.8
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

No patent data available for this compound.