PubChemLite - Chebi:138797 (C25H42O12)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)(C)C)/C=C/C(C)O

InChI

InChI=1S/C25H42O12/c1-11-7-13(8-25(3,4)14(11)6-5-12(2)27)35-24-22(33)20(31)18(29)16(37-24)10-34-23-21(32)19(30)17(28)15(9-26)36-23/h5-6,12-13,15-24,26-33H,7-10H2,1-4H3/b6-5+

InChIKey

JZJSTNWTRLNQSL-AATRIKPKSA-N

Compound name

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

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]+	535.27492	227.4
[M+Na]+	557.25686	227.4
[M-H]-	533.26036	226.7
[M+NH4]+	552.30146	227.0
[M+K]+	573.23080	228.8
[M+H-H2O]+	517.26490	220.6
[M+HCOO]-	579.26584	224.5
[M+CH3COO]-	593.28149	241.5
[M+Na-2H]-	555.24231	243.8
[M]+	534.26709	225.3
[M]-	534.26819	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.27492

227.4

[M+Na]+

557.25686

227.4

[M-H]-

533.26036

226.7

[M+NH4]+

552.30146

227.0

[M+K]+

573.23080

228.8

[M+H-H2O]+

517.26490

220.6

[M+HCOO]-

579.26584

224.5

[M+CH3COO]-

593.28149

241.5

[M+Na-2H]-

555.24231

243.8

[M]+

534.26709

225.3

[M]-

534.26819

225.3

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

Chebi:138797

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe