PubChemLite - Dtxsid301317786 (C30H38O15)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)OC)O)O)O)O

InChI

InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-4-7-18(33)20(12-16)40-2)43-21(13-31)27(28)44-22(35)8-5-15-3-6-17(32)19(34)11-15/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1

InChIKey

SUNMCVVGOLDIKD-CPPDSBOHSA-N

Compound name

[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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]+	639.22835	242.5
[M+Na]+	661.21029	245.8
[M-H]-	637.21379	238.6
[M+NH4]+	656.25489	243.4
[M+K]+	677.18423	239.6
[M+H-H2O]+	621.21833	231.3
[M+HCOO]-	683.21927	245.2
[M+CH3COO]-	697.23492	260.8
[M+Na-2H]-	659.19574	265.5
[M]+	638.22052	250.0
[M]-	638.22162	250.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.22835

242.5

[M+Na]+

661.21029

245.8

[M-H]-

637.21379

238.6

[M+NH4]+

656.25489

243.4

[M+K]+

677.18423

239.6

[M+H-H2O]+

621.21833

231.3

[M+HCOO]-

683.21927

245.2

[M+CH3COO]-

697.23492

260.8

[M+Na-2H]-

659.19574

265.5

[M]+

638.22052

250.0

[M]-

638.22162

250.0

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

Dtxsid301317786

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe