PubChemLite - Vaccaroside (C36H54O10)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)C

InChI

InChI=1S/C36H54O10/c1-31(2)13-15-36(30(43)44)16-14-34(5)19(20(36)17-31)7-8-22-32(3)11-10-23(33(4,18-37)21(32)9-12-35(22,34)6)45-29-26(40)24(38)25(39)27(46-29)28(41)42/h7,18,20-27,29,38-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)

InChIKey

NUSHOJSYOLRGAX-UHFFFAOYSA-N

Compound name

6-[(8a-carboxy-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	647.37898	247.0
[M+Na]+	669.36092	248.7
[M-H]-	645.36442	245.8
[M+NH4]+	664.40552	257.6
[M+K]+	685.33486	248.9
[M+H-H2O]+	629.36896	239.1
[M+HCOO]-	691.36990	233.9
[M+CH3COO]-	705.38555	266.5
[M+Na-2H]-	667.34637	274.6
[M]+	646.37115	241.9
[M]-	646.37225	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.37898

247.0

[M+Na]+

669.36092

248.7

[M-H]-

645.36442

245.8

[M+NH4]+

664.40552

257.6

[M+K]+

685.33486

248.9

[M+H-H2O]+

629.36896

239.1

[M+HCOO]-

691.36990

233.9

[M+CH3COO]-

705.38555

266.5

[M+Na-2H]-

667.34637

274.6

[M]+

646.37115

241.9

[M]-

646.37225

241.9

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

Vaccaroside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe