CID 11641868

5-chloro-3-[(3,5-dimethylphenyl)-methoxy-phosphoryl]-4-fluoro-n-[(1-oxidopyridin-1-ium-3-yl)methyl]-1h-indole-2-carboxamide

Structural Information

Molecular Formula
C24H22ClFN3O4P
SMILES
CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C(=C(C=C3)Cl)F)C(=O)NCC4=C[N+](=CC=C4)[O-])OC)C
InChI
InChI=1S/C24H22ClFN3O4P/c1-14-9-15(2)11-17(10-14)34(32,33-3)23-20-19(7-6-18(25)21(20)26)28-22(23)24(30)27-12-16-5-4-8-29(31)13-16/h4-11,13,28H,12H2,1-3H3,(H,27,30)
InChIKey
ZZYPLCGRXRRTSK-UHFFFAOYSA-N
Compound name
5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-4-fluoro-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.10205 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.10933 218.2
[M+Na]+ 524.09127 225.7
[M-H]- 500.09477 222.6
[M+NH4]+ 519.13587 224.3
[M+K]+ 540.06521 213.9
[M+H-H2O]+ 484.09931 210.0
[M+HCOO]- 546.10025 235.0
[M+CH3COO]- 560.11590 231.0
[M+Na-2H]- 522.07672 218.2
[M]+ 501.10150 220.5
[M]- 501.10260 220.5
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.