PubChemLite - Canavalioside (C26H42O12)

Structural Information

Molecular Formula

SMILES

CC12CCCC(C1C(C(C34C2CCC(C3)(C(C4)(COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)(C)C(=O)O

InChI

InChI=1S/C26H42O12/c1-22-5-3-6-23(2,21(33)34)18(22)17(31)19(32)24-9-25(35,7-4-13(22)24)26(36,10-24)11-37-20-16(30)15(29)14(28)12(8-27)38-20/h12-20,27-32,35-36H,3-11H2,1-2H3,(H,33,34)

InChIKey

HVFLAHBPOQXZBM-UHFFFAOYSA-N

Compound name

2,3,13,14-tetrahydroxy-5,9-dimethyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-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]+	547.27492	219.6
[M+Na]+	569.25686	222.1
[M-H]-	545.26036	214.5
[M+NH4]+	564.30146	219.6
[M+K]+	585.23080	218.4
[M+H-H2O]+	529.26490	208.5
[M+HCOO]-	591.26584	222.0
[M+CH3COO]-	605.28149	238.8
[M+Na-2H]-	567.24231	237.3
[M]+	546.26709	218.4
[M]-	546.26819	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.27492

219.6

[M+Na]+

569.25686

222.1

[M-H]-

545.26036

214.5

[M+NH4]+

564.30146

219.6

[M+K]+

585.23080

218.4

[M+H-H2O]+

529.26490

208.5

[M+HCOO]-

591.26584

222.0

[M+CH3COO]-

605.28149

238.8

[M+Na-2H]-

567.24231

237.3

[M]+

546.26709

218.4

[M]-

546.26819

218.4

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

Canavalioside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe