CID 71544787

Fosnetupitant

Structural Information

Molecular Formula
C31H36F6N4O5P
SMILES
CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CC[N+](CC4)(C)COP(=O)(O)O
InChI
InChI=1S/C31H35F6N4O5P/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45)/p+1
InChIKey
HZIYEEMJNBKMJH-UHFFFAOYSA-O
Compound name
[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)pyridin-2-yl]-1-methylpiperazin-1-ium-1-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

197
Patents

689.2327 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.23998 222.5
[M+Na]+ 712.22192 225.8
[M+NH4]+ 707.26652 221.6
[M+K]+ 728.19586 224.4
[M-H]- 688.22542 217.9
[M+Na-2H]- 710.20737 224.8
[M]+ 689.23215 221.4
[M]- 689.23325 221.4
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