CID 51371313

Ns00073592

Structural Information

Molecular Formula
C22H32N4O14P2
SMILES
CC1=C(C(=CC(=N1)COP(=O)(O)O)CN(CCN(CC2=CC(=NC(=C2O)C)COP(=O)(O)O)CC(=O)O)CC(=O)O)O
InChI
InChI=1S/C22H32N4O14P2/c1-13-21(31)15(5-17(23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-16-6-18(12-40-42(36,37)38)24-14(2)22(16)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
ZKCUQUAJNFHDFR-UHFFFAOYSA-N
Compound name
2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.13904 Da
Monoisotopic Mass

-8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.14632 225.4
[M+Na]+ 661.12826 229.5
[M-H]- 637.13176 224.3
[M+NH4]+ 656.17286 226.3
[M+K]+ 677.10220 217.8
[M+H-H2O]+ 621.13630 208.0
[M+HCOO]- 683.13724 228.4
[M+CH3COO]- 697.15289 264.5
[M+Na-2H]- 659.11371 240.5
[M]+ 638.13849 232.4
[M]- 638.13959 232.4
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

No patent data available for this compound.