PubChemLite - Glucosyl (2e,6e,10x)-10,11-dihydroxy-2,6-farnesadienoate (C21H36O9)

Structural Information

Molecular Formula

SMILES

C/C(=C\CC/C(=C/C(=O)OC1C(C(C(C(O1)CO)O)O)O)/C)/CCC(C(C)(C)O)O

InChI

InChI=1S/C21H36O9/c1-12(8-9-15(23)21(3,4)28)6-5-7-13(2)10-16(24)30-20-19(27)18(26)17(25)14(11-22)29-20/h6,10,14-15,17-20,22-23,25-28H,5,7-9,11H2,1-4H3/b12-6+,13-10+

InChIKey

MSRVZJWXQUEINS-WAAHFECUSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate

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]+	433.24321	201.3
[M+Na]+	455.22515	202.6
[M+NH4]+	450.26975	202.0
[M+K]+	471.19909	199.7
[M-H]-	431.22865	195.0
[M+Na-2H]-	453.21060	193.9
[M]+	432.23538	198.6
[M]-	432.23648	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.24321

201.3

[M+Na]+

455.22515

202.6

[M+NH4]+

450.26975

202.0

[M+K]+

471.19909

199.7

[M-H]-

431.22865

195.0

[M+Na-2H]-

453.21060

193.9

[M]+

432.23538

198.6

[M]-

432.23648

198.6

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

Glucosyl (2e,6e,10x)-10,11-dihydroxy-2,6-farnesadienoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe