Gentiobiosyl 2-methyl-6-oxo-2e,4e-heptadienoate (C20H30O13)

Structural Information

Molecular Formula

SMILES

CC(=O)/C=C/C=C(\C)/C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O

InChI

InChI=1S/C20H30O13/c1-8(4-3-5-9(2)22)18(29)33-20-17(28)15(26)13(24)11(32-20)7-30-19-16(27)14(25)12(23)10(6-21)31-19/h3-5,10-17,19-21,23-28H,6-7H2,1-2H3/b5-3+,8-4+

InChIKey

YFKTUCLAEHYWLL-MSLMYCKWSA-N

Compound name

[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E)-2-methyl-6-oxohepta-2,4-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]+	479.175916	205.3
[M+Na]+	501.157858	205.4
[M-H]-	477.161364	202.7
[M+NH4]+	496.202463	205.3
[M+K]+	517.131798	207.1
[M+H-H2O]+	461.165900	198.2
[M+HCOO]-	523.166841	206.4
[M+CH3COO]-	537.182491	228.7
[M+Na-2H]-	499.143306	197.1
[M]+	478.16809142	204.4
[M]-	478.16918858	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.175916

205.3

[M+Na]+

501.157858

205.4

[M-H]-

477.161364

202.7

[M+NH4]+

496.202463

205.3

[M+K]+

517.131798

207.1

[M+H-H2O]+

461.165900

198.2

[M+HCOO]-

523.166841

206.4

[M+CH3COO]-

537.182491

228.7

[M+Na-2H]-

499.143306

197.1

[M]+

478.16809142

204.4

[M]-

478.16918858

204.4

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

Gentiobiosyl 2-methyl-6-oxo-2e,4e-heptadienoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe