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	202.5
[M+Na]+	455.22515	202.1
[M-H]-	431.22865	196.8
[M+NH4]+	450.26975	195.5
[M+K]+	471.19909	201.2
[M+H-H2O]+	415.23319	196.9
[M+HCOO]-	477.23413	205.6
[M+CH3COO]-	491.24978	219.8
[M+Na-2H]-	453.21060	194.9
[M]+	432.23538	201.4
[M]-	432.23648	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.24321

202.5

[M+Na]+

455.22515

202.1

[M-H]-

431.22865

196.8

[M+NH4]+

450.26975

195.5

[M+K]+

471.19909

201.2

[M+H-H2O]+

415.23319

196.9

[M+HCOO]-

477.23413

205.6

[M+CH3COO]-

491.24978

219.8

[M+Na-2H]-

453.21060

194.9

[M]+

432.23538

201.4

[M]-

432.23648

201.4

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

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