CID 107050

68016-07-9

Structural Information

Molecular Formula
C17H20NO9S
SMILES
COC1=C(C=CC(=C1)C(O)S(=O)(=O)O)OCC(C[N+]2=CC=CC(=C2)C(=O)O)O
InChI
InChI=1S/C17H19NO9S/c1-26-15-7-11(17(22)28(23,24)25)4-5-14(15)27-10-13(19)9-18-6-2-3-12(8-18)16(20)21/h2-8,13,17,19,22H,9-10H2,1H3,(H-,20,21,23,24,25)/p+1
InChIKey
OJNYOGRIEUVTJY-UHFFFAOYSA-O
Compound name
1-[2-hydroxy-3-[4-[hydroxy(sulfo)methyl]-2-methoxyphenoxy]propyl]pyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.08588 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.09316 188.5
[M+Na]+ 437.07510 191.8
[M-H]- 413.07860 188.6
[M+NH4]+ 432.11970 193.7
[M+K]+ 453.04904 183.9
[M+H-H2O]+ 397.08314 183.1
[M+HCOO]- 459.08408 196.5
[M+CH3COO]- 473.09973 204.1
[M+Na-2H]- 435.06055 191.1
[M]+ 414.08533 191.5
[M]- 414.08643 191.5
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.