PubChemLite - Dulciol c (C28H34O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C(=C1O)O)CCC(C)(C)O)C(=O)C3=C(C(=CC(=C3O2)O)C(C)(C)C=C)O)C

InChI

InChI=1S/C28H34O7/c1-8-27(4,5)17-13-18(29)26-20(23(17)32)24(33)19-15(11-12-28(6,7)34)21(30)22(31)16(25(19)35-26)10-9-14(2)3/h8-9,13,29-32,34H,1,10-12H2,2-7H3

InChIKey

AIKCUENREJQMNO-UHFFFAOYSA-N

Compound name

2,3,5,8-tetrahydroxy-1-(3-hydroxy-3-methylbutyl)-7-(2-methylbut-3-en-2-yl)-4-(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]+	483.23772	219.8
[M+Na]+	505.21966	227.8
[M-H]-	481.22316	220.2
[M+NH4]+	500.26426	226.0
[M+K]+	521.19360	224.0
[M+H-H2O]+	465.22770	213.4
[M+HCOO]-	527.22864	227.2
[M+CH3COO]-	541.24429	238.4
[M+Na-2H]-	503.20511	219.6
[M]+	482.22989	226.5
[M]-	482.23099	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.23772

219.8

[M+Na]+

505.21966

227.8

[M-H]-

481.22316

220.2

[M+NH4]+

500.26426

226.0

[M+K]+

521.19360

224.0

[M+H-H2O]+

465.22770

213.4

[M+HCOO]-

527.22864

227.2

[M+CH3COO]-

541.24429

238.4

[M+Na-2H]-

503.20511

219.6

[M]+

482.22989

226.5

[M]-

482.23099

226.5

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

Dulciol c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe