PubChemLite - Lucyoside q (C36H58O9)

Structural Information

Molecular Formula

SMILES

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)C)O)C)C

InChI

InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-23-33(5)12-11-24(38)32(3,4)22(33)10-13-35(23,7)34(19,6)14-15-36(20,17-25(31)39)30(43)45-29-28(42)27(41)26(40)21(18-37)44-29/h8,20-29,37-42H,9-18H2,1-7H3

InChIKey

CEMJRABGGWOEJQ-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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]+	635.41538	239.5
[M+Na]+	657.39732	242.3
[M+NH4]+	652.44192	250.4
[M+K]+	673.37126	229.8
[M-H]-	633.40082	240.2
[M+Na-2H]-	655.38277	239.5
[M]+	634.40755	240.5
[M]-	634.40865	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.41538

239.5

[M+Na]+

657.39732

242.3

[M+NH4]+

652.44192

250.4

[M+K]+

673.37126

229.8

[M-H]-

633.40082

240.2

[M+Na-2H]-

655.38277

239.5

[M]+

634.40755

240.5

[M]-

634.40865

240.5

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

Lucyoside q

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe