CID 16058682

(1s,4s,5s)-1,4,5-trihydroxy-3-[3-(phenylthio)phenyl]cyclohex-2-ene-1-carboxylic acid

Structural Information

Molecular Formula
C19H18O5S
SMILES
C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)C2=CC(=CC=C2)SC3=CC=CC=C3)O)O
InChI
InChI=1S/C19H18O5S/c20-16-11-19(24,18(22)23)10-15(17(16)21)12-5-4-8-14(9-12)25-13-6-2-1-3-7-13/h1-10,16-17,20-21,24H,11H2,(H,22,23)/t16-,17-,19+/m1/s1
InChIKey
QMNMNSINKIFYBV-LMMKCTJWSA-N
Compound name
(1R,4R,5R)-1,4,5-trihydroxy-3-(3-phenylsulfanylphenyl)cyclohex-2-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.0875 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.09478 180.8
[M+Na]+ 381.07672 186.5
[M-H]- 357.08022 185.1
[M+NH4]+ 376.12132 192.7
[M+K]+ 397.05066 180.8
[M+H-H2O]+ 341.08476 173.8
[M+HCOO]- 403.08570 191.0
[M+CH3COO]- 417.10135 203.1
[M+Na-2H]- 379.06217 180.9
[M]+ 358.08695 179.2
[M]- 358.08805 179.2
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

No patent data available for this compound.