3,5,5-trimethyl-4-[(e)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one (C25H40O11)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)/C=C/C3C(=CC(=O)CC3(C)C)C)O)O)O)O)O)O

InChI

InChI=1S/C25H40O11/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/h6-8,12-13,15-24,27-32H,9-10H2,1-5H3/b7-6+

InChIKey

AFWVBXLXFDAISA-VOTSOKGWSA-N

Compound name

3,5,5-trimethyl-4-[(E)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-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]+	517.264376	222.4
[M+Na]+	539.246318	224.1
[M-H]-	515.249824	224.5
[M+NH4]+	534.290923	224.3
[M+K]+	555.220258	225.2
[M+H-H2O]+	499.254360	215.8
[M+HCOO]-	561.255301	222.7
[M+CH3COO]-	575.270951	241.4
[M+Na-2H]-	537.231766	214.2
[M]+	516.25655142	221.5
[M]-	516.25764858	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.264376

222.4

[M+Na]+

539.246318

224.1

[M-H]-

515.249824

224.5

[M+NH4]+

534.290923

224.3

[M+K]+

555.220258

225.2

[M+H-H2O]+

499.254360

215.8

[M+HCOO]-

561.255301

222.7

[M+CH3COO]-

575.270951

241.4

[M+Na-2H]-

537.231766

214.2

[M]+

516.25655142

221.5

[M]-

516.25764858

221.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe