PubChemLite - Lansioside b (C36H58O8)

Structural Information

Molecular Formula

SMILES

CC1=CCC(C(C1CCC2C(=C)CCC3C2(CCC(C3(C)C)OC4C(C(C(C(O4)CO)O)O)O)C)(C)CCC(=O)O)C(=C)C

InChI

InChI=1S/C36H58O8/c1-20(2)23-11-9-21(3)24(35(23,7)18-16-29(38)39)12-13-25-22(4)10-14-27-34(5,6)28(15-17-36(25,27)8)44-33-32(42)31(41)30(40)26(19-37)43-33/h9,23-28,30-33,37,40-42H,1,4,10-19H2,2-3,5-8H3,(H,38,39)

InChIKey

LESZSAQXPRFCAF-UHFFFAOYSA-N

Compound name

3-[2-[2-[5,5,8a-trimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic 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]+	619.42043	247.9
[M+Na]+	641.40237	247.5
[M-H]-	617.40587	248.9
[M+NH4]+	636.44697	252.3
[M+K]+	657.37631	245.6
[M+H-H2O]+	601.41041	242.5
[M+HCOO]-	663.41135	242.0
[M+CH3COO]-	677.42700	265.3
[M+Na-2H]-	639.38782	237.2
[M]+	618.41260	243.1
[M]-	618.41370	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.42043

247.9

[M+Na]+

641.40237

247.5

[M-H]-

617.40587

248.9

[M+NH4]+

636.44697

252.3

[M+K]+

657.37631

245.6

[M+H-H2O]+

601.41041

242.5

[M+HCOO]-

663.41135

242.0

[M+CH3COO]-

677.42700

265.3

[M+Na-2H]-

639.38782

237.2

[M]+

618.41260

243.1

[M]-

618.41370

243.1

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

Lansioside b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe