Ns00117333 (C24H28O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=C\C2=CC(=C(C(=C2)OC)OC)OC)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C24H28O11/c1-30-14-8-7-12(5-6-13-10-16(31-2)21(33-4)17(11-13)32-3)9-15(14)34-24-20(27)18(25)19(26)22(35-24)23(28)29/h5-11,18-20,22,24-27H,1-4H3,(H,28,29)/b6-5-/t18-,19-,20+,22-,24?/m0/s1

InChIKey

DVUNNRSRNSOECT-NDFGWKAYSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]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]+	493.170426	211.3
[M+Na]+	515.152368	215.8
[M-H]-	491.155874	216.7
[M+NH4]+	510.196973	214.2
[M+K]+	531.126308	216.4
[M+H-H2O]+	475.160410	201.4
[M+HCOO]-	537.161351	223.1
[M+CH3COO]-	551.177001	235.9
[M+Na-2H]-	513.137816	207.0
[M]+	492.16260142	217.7
[M]-	492.16369858	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.170426

211.3

[M+Na]+

515.152368

215.8

[M-H]-

491.155874

216.7

[M+NH4]+

510.196973

214.2

[M+K]+

531.126308

216.4

[M+H-H2O]+

475.160410

201.4

[M+HCOO]-

537.161351

223.1

[M+CH3COO]-

551.177001

235.9

[M+Na-2H]-

513.137816

207.0

[M]+

492.16260142

217.7

[M]-

492.16369858

217.7

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

Ns00117333

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe