PubChemLite - Maclurin 3-c-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) (C33H28O17)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)OC2C(C(C(OC2C3=C(C(=C(C=C3O)O)C(=O)C4=CC(=C(C=C4)O)O)O)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O

InChI

InChI=1S/C33H28O17/c34-15-4-1-12(2-5-15)33(47)50-31-29(45)27(43)22(11-48-32(46)14-8-20(39)26(42)21(40)9-14)49-30(31)24-19(38)10-18(37)23(28(24)44)25(41)13-3-6-16(35)17(36)7-13/h1-10,22,27,29-31,34-40,42-45H,11H2

InChIKey

KLKOBSQIPPYKDT-UHFFFAOYSA-N

Compound name

[6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-3,4-dihydroxy-5-(4-hydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

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]+	697.13988	245.4
[M+Na]+	719.12182	252.0
[M-H]-	695.12532	246.5
[M+NH4]+	714.16642	248.7
[M+K]+	735.09576	242.7
[M+H-H2O]+	679.12986	231.3
[M+HCOO]-	741.13080	250.3
[M+CH3COO]-	755.14645	254.0
[M+Na-2H]-	717.10727	269.5
[M]+	696.13205	264.5
[M]-	696.13315	264.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.13988

245.4

[M+Na]+

719.12182

252.0

[M-H]-

695.12532

246.5

[M+NH4]+

714.16642

248.7

[M+K]+

735.09576

242.7

[M+H-H2O]+

679.12986

231.3

[M+HCOO]-

741.13080

250.3

[M+CH3COO]-

755.14645

254.0

[M+Na-2H]-

717.10727

269.5

[M]+

696.13205

264.5

[M]-

696.13315

264.5

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

Maclurin 3-c-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe