PubChemLite - Chebi:185092 (C27H44O16)

Structural Information

Molecular Formula

SMILES

CC(C)CC(=O)OC1C2C(CC(C2CO)O)C(=CO1)COC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O

InChI

InChI=1S/C27H44O16/c1-10(2)3-17(31)43-25-18-12(4-14(30)13(18)5-28)11(7-38-25)8-39-26-24(37)22(35)20(33)16(42-26)9-40-27-23(36)21(34)19(32)15(6-29)41-27/h7,10,12-16,18-30,32-37H,3-6,8-9H2,1-2H3

InChIKey

AKTRFOPOAKDICT-UHFFFAOYSA-N

Compound name

[6-hydroxy-7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[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]+	625.27022	240.4
[M+Na]+	647.25216	239.8
[M-H]-	623.25566	235.2
[M+NH4]+	642.29676	240.1
[M+K]+	663.22610	242.6
[M+H-H2O]+	607.26020	232.8
[M+HCOO]-	669.26114	241.9
[M+CH3COO]-	683.27679	245.9
[M+Na-2H]-	645.23761	261.1
[M]+	624.26239	240.9
[M]-	624.26349	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.27022

240.4

[M+Na]+

647.25216

239.8

[M-H]-

623.25566

235.2

[M+NH4]+

642.29676

240.1

[M+K]+

663.22610

242.6

[M+H-H2O]+

607.26020

232.8

[M+HCOO]-

669.26114

241.9

[M+CH3COO]-

683.27679

245.9

[M+Na-2H]-

645.23761

261.1

[M]+

624.26239

240.9

[M]-

624.26349

240.9

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

Chebi:185092

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe