CID 3003829

Nsc108934

Structural Information

Molecular Formula
C20H18O6S2
SMILES
C/C(=C(\SS/C(=C(/C1=CC(=CC=C1)O)\C)/C(=O)O)/C(=O)O)/C2=CC(=CC=C2)O
InChI
InChI=1S/C20H18O6S2/c1-11(13-5-3-7-15(21)9-13)17(19(23)24)27-28-18(20(25)26)12(2)14-6-4-8-16(22)10-14/h3-10,21-22H,1-2H3,(H,23,24)(H,25,26)/b17-11+,18-12+
InChIKey
LXMJGQKMKQGGBM-JYFOCSDGSA-N
Compound name
(E)-2-[[(E)-1-carboxy-2-(3-hydroxyphenyl)prop-1-enyl]disulfanyl]-3-(3-hydroxyphenyl)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.05447 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.06175 192.1
[M+Na]+ 441.04369 193.4
[M-H]- 417.04719 191.6
[M+NH4]+ 436.08829 198.7
[M+K]+ 457.01763 187.5
[M+H-H2O]+ 401.05173 185.2
[M+HCOO]- 463.05267 193.3
[M+CH3COO]- 477.06832 214.6
[M+Na-2H]- 439.02914 185.7
[M]+ 418.05392 191.8
[M]- 418.05502 191.8
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.