PubChemLite - Dulciol a (C28H32O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC1=C2C(=C(C(=C1O)O)CC=C(C)C)C(=O)C3=C(C=C(C=C3O2)O)O)/C)C

InChI

InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-20-26(32)25(31)19(11-9-16(3)4)23-27(33)24-21(30)13-18(29)14-22(24)34-28(20)23/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+

InChIKey

GPHYDWLQZOOUFR-LICLKQGHSA-N

Compound name

4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthen-9-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]+	465.22716	215.8
[M+Na]+	487.20910	223.2
[M-H]-	463.21260	216.9
[M+NH4]+	482.25370	223.1
[M+K]+	503.18304	217.8
[M+H-H2O]+	447.21714	208.2
[M+HCOO]-	509.21808	226.1
[M+CH3COO]-	523.23373	235.4
[M+Na-2H]-	485.19455	211.3
[M]+	464.21933	221.3
[M]-	464.22043	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.22716

215.8

[M+Na]+

487.20910

223.2

[M-H]-

463.21260

216.9

[M+NH4]+

482.25370

223.1

[M+K]+

503.18304

217.8

[M+H-H2O]+

447.21714

208.2

[M+HCOO]-

509.21808

226.1

[M+CH3COO]-

523.23373

235.4

[M+Na-2H]-

485.19455

211.3

[M]+

464.21933

221.3

[M]-

464.22043

221.3

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

Dulciol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe