PubChemLite - Chebi:138796 (C25H42O11)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)CCC3C(=CC(=O)CC3(C)C)C)O)O)O)O)O)O

InChI

InChI=1S/C25H42O11/c1-11-8-14(26)9-25(4,5)15(11)7-6-12(2)34-24-22(32)20(30)18(28)16(36-24)10-33-23-21(31)19(29)17(27)13(3)35-23/h8,12-13,15-24,27-32H,6-7,9-10H2,1-5H3

InChIKey

XTPQCRPHXZBRMP-UHFFFAOYSA-N

Compound name

3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxybutyl]cyclohex-2-en-1-one

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]+	519.27998	223.4
[M+Na]+	541.26192	224.7
[M-H]-	517.26542	225.4
[M+NH4]+	536.30652	225.2
[M+K]+	557.23586	226.4
[M+H-H2O]+	501.26996	216.7
[M+HCOO]-	563.27090	223.5
[M+CH3COO]-	577.28655	242.4
[M+Na-2H]-	539.24737	215.2
[M]+	518.27215	223.3
[M]-	518.27325	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.27998

223.4

[M+Na]+

541.26192

224.7

[M-H]-

517.26542

225.4

[M+NH4]+

536.30652

225.2

[M+K]+

557.23586

226.4

[M+H-H2O]+

501.26996

216.7

[M+HCOO]-

563.27090

223.5

[M+CH3COO]-

577.28655

242.4

[M+Na-2H]-

539.24737

215.2

[M]+

518.27215

223.3

[M]-

518.27325

223.3

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

Chebi:138796

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe