PubChemLite - Ns00117397 (C24H26O8)

Structural Information

Molecular Formula

SMILES

C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C24H26O8/c1-3-5-13-7-9-17(25)15(11-13)16-12-14(6-4-2)8-10-18(16)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h3-4,7-12,19-22,24-28H,1-2,5-6H2,(H,29,30)/t19-,20-,21+,22-,24?/m0/s1

InChIKey

HNZWDCABYFRGNV-VDPKEQMDSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]oxane-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]+	443.17006	204.7
[M+Na]+	465.15200	209.3
[M-H]-	441.15550	208.5
[M+NH4]+	460.19660	209.0
[M+K]+	481.12594	205.5
[M+H-H2O]+	425.16004	195.9
[M+HCOO]-	487.16098	214.8
[M+CH3COO]-	501.17663	225.3
[M+Na-2H]-	463.13745	199.6
[M]+	442.16223	204.0
[M]-	442.16333	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.17006

204.7

[M+Na]+

465.15200

209.3

[M-H]-

441.15550

208.5

[M+NH4]+

460.19660

209.0

[M+K]+

481.12594

205.5

[M+H-H2O]+

425.16004

195.9

[M+HCOO]-

487.16098

214.8

[M+CH3COO]-

501.17663

225.3

[M+Na-2H]-

463.13745

199.6

[M]+

442.16223

204.0

[M]-

442.16333

204.0

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

Ns00117397

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe