PubChemLite - Lavandulifolioside (C34H44O19)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-32-27(45)25(43)21(40)13-48-32)34(49-14)52-30-28(46)33(47-9-8-16-3-6-18(37)20(39)11-16)50-22(12-35)29(30)51-23(41)7-4-15-2-5-17(36)19(38)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4-

InChIKey

UDHCHDJLZGYDDM-DAXSKMNVSA-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-(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]+	757.25498	260.6
[M+Na]+	779.23692	262.5
[M-H]-	755.24042	256.7
[M+NH4]+	774.28152	261.2
[M+K]+	795.21086	258.7
[M+H-H2O]+	739.24496	252.5
[M+HCOO]-	801.24590	262.6
[M+CH3COO]-	815.26155	266.1
[M+Na-2H]-	777.22237	285.7
[M]+	756.24715	266.7
[M]-	756.24825	266.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.25498

260.6

[M+Na]+

779.23692

262.5

[M-H]-

755.24042

256.7

[M+NH4]+

774.28152

261.2

[M+K]+

795.21086

258.7

[M+H-H2O]+

739.24496

252.5

[M+HCOO]-

801.24590

262.6

[M+CH3COO]-

815.26155

266.1

[M+Na-2H]-

777.22237

285.7

[M]+

756.24715

266.7

[M]-

756.24825

266.7

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

Lavandulifolioside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe