PubChemLite - Schembl29934936 (C24H38O11)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)CC(C1/C=C/C(C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)(C)C

InChI

InChI=1S/C24H38O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h5-7,12,14-23,26-31H,8-10H2,1-4H3/b6-5+

InChIKey

FFYPJOJFUJFYAT-AATRIKPKSA-N

Compound name

3,5,5-trimethyl-4-[(E)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybut-1-enyl]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]+	503.24870	218.3
[M+Na]+	525.23064	219.6
[M-H]-	501.23414	220.2
[M+NH4]+	520.27524	220.4
[M+K]+	541.20458	220.6
[M+H-H2O]+	485.23868	211.5
[M+HCOO]-	547.23962	219.0
[M+CH3COO]-	561.25527	236.9
[M+Na-2H]-	523.21609	211.1
[M]+	502.24087	216.6
[M]-	502.24197	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.24870

218.3

[M+Na]+

525.23064

219.6

[M-H]-

501.23414

220.2

[M+NH4]+

520.27524

220.4

[M+K]+

541.20458

220.6

[M+H-H2O]+

485.23868

211.5

[M+HCOO]-

547.23962

219.0

[M+CH3COO]-

561.25527

236.9

[M+Na-2H]-

523.21609

211.1

[M]+

502.24087

216.6

[M]-

502.24197

216.6

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

Schembl29934936

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe