Ns00117856 (C28H34O10)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CC=CC=C3)C

InChI

InChI=1S/C28H34O10/c1-14-15(2)22(31)20(16(3)21(14)30)18(17-10-6-4-7-11-17)12-8-5-9-13-19(29)37-28-25(34)23(32)24(33)26(38-28)27(35)36/h4,6-7,10-11,18,23-26,28,32-34H,5,8-9,12-13H2,1-3H3,(H,35,36)/t18?,23-,24-,25+,26-,28?/m0/s1

InChIKey

ZQJLOFNRURZAIC-XUCPCBLWSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]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]+	531.222476	223.2
[M+Na]+	553.204418	225.4
[M-H]-	529.207924	227.6
[M+NH4]+	548.249023	224.3
[M+K]+	569.178358	224.8
[M+H-H2O]+	513.212460	214.1
[M+HCOO]-	575.213401	230.6
[M+CH3COO]-	589.229051	246.5
[M+Na-2H]-	551.189866	213.9
[M]+	530.21465142	225.7
[M]-	530.21574858	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.222476

223.2

[M+Na]+

553.204418

225.4

[M-H]-

529.207924

227.6

[M+NH4]+

548.249023

224.3

[M+K]+

569.178358

224.8

[M+H-H2O]+

513.212460

214.1

[M+HCOO]-

575.213401

230.6

[M+CH3COO]-

589.229051

246.5

[M+Na-2H]-

551.189866

213.9

[M]+

530.21465142

225.7

[M]-

530.21574858

225.7

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

Ns00117856

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe