PubChemLite - Ns00117564 (C23H34O10)

Structural Information

Molecular Formula

SMILES

CCCCCC(CC(=O)CCC1=CC(=C(C=C1)OC)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

InChI

InChI=1S/C23H34O10/c1-3-4-5-6-15(32-23-20(28)18(26)19(27)21(33-23)22(29)30)12-14(24)9-7-13-8-10-17(31-2)16(25)11-13/h8,10-11,15,18-21,23,25-28H,3-7,9,12H2,1-2H3,(H,29,30)/t15?,18-,19-,20+,21-,23?/m0/s1

InChIKey

OBSNJYZNKOGIKD-DTSFXDEQSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[1-(3-hydroxy-4-methoxyphenyl)-3-oxodecan-5-yl]oxyoxane-2-carboxylic acid

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]+	471.22248	209.1
[M+Na]+	493.20442	209.9
[M-H]-	469.20792	208.5
[M+NH4]+	488.24902	212.0
[M+K]+	509.17836	209.7
[M+H-H2O]+	453.21246	200.9
[M+HCOO]-	515.21340	216.6
[M+CH3COO]-	529.22905	230.2
[M+Na-2H]-	491.18987	202.0
[M]+	470.21465	212.3
[M]-	470.21575	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.22248

209.1

[M+Na]+

493.20442

209.9

[M-H]-

469.20792

208.5

[M+NH4]+

488.24902

212.0

[M+K]+

509.17836

209.7

[M+H-H2O]+

453.21246

200.9

[M+HCOO]-

515.21340

216.6

[M+CH3COO]-

529.22905

230.2

[M+Na-2H]-

491.18987

202.0

[M]+

470.21465

212.3

[M]-

470.21575

212.3

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

Ns00117564

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe