PubChemLite - Leonoside a (C35H46O19)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)/C=C\C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)O)O)OC5C(C(C(CO5)O)O)O)O)O

InChI

InChI=1S/C35H46O19/c1-15-25(42)27(44)32(54-33-28(45)26(43)21(40)14-49-33)35(50-15)53-31-29(46)34(48-10-9-17-3-6-18(37)20(39)11-17)51-23(13-36)30(31)52-24(41)8-5-16-4-7-19(38)22(12-16)47-2/h3-8,11-12,15,21,23,25-40,42-46H,9-10,13-14H2,1-2H3/b8-5-

InChIKey

ZPJGTPAAEPXBQT-YVMONPNESA-N

Compound name

[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)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]+	771.27058	264.9
[M+Na]+	793.25252	266.9
[M-H]-	769.25602	261.1
[M+NH4]+	788.29712	265.5
[M+K]+	809.22646	262.3
[M+H-H2O]+	753.26056	256.7
[M+HCOO]-	815.26150	266.8
[M+CH3COO]-	829.27715	270.2
[M+Na-2H]-	791.23797	289.9
[M]+	770.26275	271.2
[M]-	770.26385	271.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

771.27058

264.9

[M+Na]+

793.25252

266.9

[M-H]-

769.25602

261.1

[M+NH4]+

788.29712

265.5

[M+K]+

809.22646

262.3

[M+H-H2O]+

753.26056

256.7

[M+HCOO]-

815.26150

266.8

[M+CH3COO]-

829.27715

270.2

[M+Na-2H]-

791.23797

289.9

[M]+

770.26275

271.2

[M]-

770.26385

271.2

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

Leonoside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe