PubChemLite - Paederosidic acid methyl ester (C19H26O12S)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H](C=C2COC(=O)SC)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C19H26O12S/c1-27-16(25)8-6-28-17(31-18-15(24)14(23)13(22)10(4-20)30-18)11-7(3-9(21)12(8)11)5-29-19(26)32-2/h3,6,9-15,17-18,20-24H,4-5H2,1-2H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1

InChIKey

JNDNZIPLLDTLQK-DILZHRMZSA-N

Compound name

methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	479.12178	201.5
[M+Na]+	501.10372	203.6
[M-H]-	477.10722	203.0
[M+NH4]+	496.14832	206.3
[M+K]+	517.07766	205.3
[M+H-H2O]+	461.11176	196.7
[M+HCOO]-	523.11270	203.6
[M+CH3COO]-	537.12835	226.7
[M+Na-2H]-	499.08917	197.1
[M]+	478.11395	207.6
[M]-	478.11505	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.12178

201.5

[M+Na]+

501.10372

203.6

[M-H]-

477.10722

203.0

[M+NH4]+

496.14832

206.3

[M+K]+

517.07766

205.3

[M+H-H2O]+

461.11176

196.7

[M+HCOO]-

523.11270

203.6

[M+CH3COO]-

537.12835

226.7

[M+Na-2H]-

499.08917

197.1

[M]+

478.11395

207.6

[M]-

478.11505

207.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Paederosidic acid methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe