PubChemLite - Nsc641258 (C33H40O19)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O

InChI

InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3

InChIKey

WRXVPTMENPZUIZ-UHFFFAOYSA-N

Compound name

3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

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]+	741.22368	258.6
[M+Na]+	763.20562	261.9
[M-H]-	739.20912	254.7
[M+NH4]+	758.25022	260.1
[M+K]+	779.17956	258.8
[M+H-H2O]+	723.21366	255.0
[M+HCOO]-	785.21460	261.5
[M+CH3COO]-	799.23025	265.0
[M+Na-2H]-	761.19107	284.3
[M]+	740.21585	268.2
[M]-	740.21695	268.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

741.22368

258.6

[M+Na]+

763.20562

261.9

[M-H]-

739.20912

254.7

[M+NH4]+

758.25022

260.1

[M+K]+

779.17956

258.8

[M+H-H2O]+

723.21366

255.0

[M+HCOO]-

785.21460

261.5

[M+CH3COO]-

799.23025

265.0

[M+Na-2H]-

761.19107

284.3

[M]+

740.21585

268.2

[M]-

740.21695

268.2

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

Nsc641258

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe