CID 73556238

68016-08-0

Structural Information

Molecular Formula
C16H18NO8S
SMILES
C1=CC(=C[N+](=C1)CC(COC2=CC=C(C=C2)C(O)S(=O)(=O)O)O)C(=O)O
InChI
InChI=1S/C16H17NO8S/c18-13(9-17-7-1-2-12(8-17)15(19)20)10-25-14-5-3-11(4-6-14)16(21)26(22,23)24/h1-8,13,16,18,21H,9-10H2,(H-,19,20,22,23,24)/p+1
InChIKey
CCNNORQHMFOLBZ-UHFFFAOYSA-O
Compound name
1-[2-hydroxy-3-[4-[hydroxy(sulfo)methyl]phenoxy]propyl]pyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.07532 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.08260 182.1
[M+Na]+ 407.06454 185.6
[M-H]- 383.06804 182.2
[M+NH4]+ 402.10914 188.5
[M+K]+ 423.03848 176.9
[M+H-H2O]+ 367.07258 177.1
[M+HCOO]- 429.07352 190.4
[M+CH3COO]- 443.08917 197.5
[M+Na-2H]- 405.04999 185.3
[M]+ 384.07477 183.0
[M]- 384.07587 183.0
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.