Chembl3544861 (C24H28O8)

Structural Information

Molecular Formula

SMILES

CC/C(=C(/CC)\C1=CC=C(C=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)/C3=CC=C(C=C3)O

InChI

InChI=1S/C24H28O8/c1-3-17(13-5-9-15(25)10-6-13)18(4-2)14-7-11-16(12-8-14)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h5-12,19-22,24-28H,3-4H2,1-2H3,(H,29,30)/b18-17+/t19-,20-,21+,22-,24?/m0/s1

InChIKey

LJMPVHCKUXKZAV-YTXXKCOASA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]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]+	445.185676	204.8
[M+Na]+	467.167618	206.8
[M-H]-	443.171124	208.0
[M+NH4]+	462.212223	208.4
[M+K]+	483.141558	204.8
[M+H-H2O]+	427.175660	196.1
[M+HCOO]-	489.176601	212.9
[M+CH3COO]-	503.192251	224.3
[M+Na-2H]-	465.153066	198.8
[M]+	444.17785142	202.7
[M]-	444.17894858	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.185676

204.8

[M+Na]+

467.167618

206.8

[M-H]-

443.171124

208.0

[M+NH4]+

462.212223

208.4

[M+K]+

483.141558

204.8

[M+H-H2O]+

427.175660

196.1

[M+HCOO]-

489.176601

212.9

[M+CH3COO]-

503.192251

224.3

[M+Na-2H]-

465.153066

198.8

[M]+

444.17785142

202.7

[M]-

444.17894858

202.7

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

Chembl3544861

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe