CID 15959045

5-chloro-3-[(3,5-dimethylphenyl)-methoxy-phosphoryl]-n-(pyrimidin-5-ylmethyl)-1h-indole-2-carboxamide

Structural Information

Molecular Formula
C23H22ClN4O3P
SMILES
CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CN=CN=C4)OC)C
InChI
InChI=1S/C23H22ClN4O3P/c1-14-6-15(2)8-18(7-14)32(30,31-3)22-19-9-17(24)4-5-20(19)28-21(22)23(29)27-12-16-10-25-13-26-11-16/h4-11,13,28H,12H2,1-3H3,(H,27,29)
InChIKey
ROOAUNRUCNYHHI-UHFFFAOYSA-N
Compound name
5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-(pyrimidin-5-ylmethyl)-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.11182 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.11910 211.6
[M+Na]+ 491.10104 220.0
[M-H]- 467.10454 216.9
[M+NH4]+ 486.14564 218.6
[M+K]+ 507.07498 212.9
[M+H-H2O]+ 451.10908 198.5
[M+HCOO]- 513.11002 229.5
[M+CH3COO]- 527.12567 234.3
[M+Na-2H]- 489.08649 210.5
[M]+ 468.11127 216.9
[M]- 468.11237 216.9
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.