PubChemLite - Suspensolide f (C21H34O12)

Structural Information

Molecular Formula

SMILES

CC(C)CC(=O)OC1C2C(CC(C2(CO)O)O)C(=CO1)COC3C(C(C(C(O3)CO)O)O)O

InChI

InChI=1S/C21H34O12/c1-9(2)3-14(25)33-19-15-11(4-13(24)21(15,29)8-23)10(6-30-19)7-31-20-18(28)17(27)16(26)12(5-22)32-20/h6,9,11-13,15-20,22-24,26-29H,3-5,7-8H2,1-2H3

InChIKey

HOCKGUMMVOPFFC-UHFFFAOYSA-N

Compound name

[6,7-dihydroxy-7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate

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]+	479.21230	206.3
[M+Na]+	501.19424	207.3
[M-H]-	477.19774	204.8
[M+NH4]+	496.23884	211.3
[M+K]+	517.16818	209.1
[M+H-H2O]+	461.20228	202.1
[M+HCOO]-	523.20322	207.3
[M+CH3COO]-	537.21887	227.7
[M+Na-2H]-	499.17969	201.5
[M]+	478.20447	207.3
[M]-	478.20557	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.21230

206.3

[M+Na]+

501.19424

207.3

[M-H]-

477.19774

204.8

[M+NH4]+

496.23884

211.3

[M+K]+

517.16818

209.1

[M+H-H2O]+

461.20228

202.1

[M+HCOO]-

523.20322

207.3

[M+CH3COO]-

537.21887

227.7

[M+Na-2H]-

499.17969

201.5

[M]+

478.20447

207.3

[M]-

478.20557

207.3

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

Suspensolide f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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