CID 60683

Fodipir

Structural Information

Molecular Formula
C22H32N4O14P2
SMILES
CC1=NC=C(C(=C1O)CN(CCN(CC2=C(C(=NC=C2COP(=O)(O)O)C)O)CC(=O)O)CC(=O)O)COP(=O)(O)O
InChI
InChI=1S/C22H32N4O14P2/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38)
InChIKey
SQKUFYLUXROIFM-UHFFFAOYSA-N
Compound name
2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

298
References

3387
Patents

638.13904 Da
Monoisotopic Mass

-8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.14632 228.0
[M+Na]+ 661.12826 232.6
[M+NH4]+ 656.17286 230.4
[M+K]+ 677.10220 229.6
[M-H]- 637.13176 224.0
[M+Na-2H]- 659.11371 239.7
[M]+ 638.13849 228.4
[M]- 638.13959 228.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe