PubChemLite - Tetrahydroxy-methoxy-methyl-propoxy-[?]trione (C29H24O10)

Structural Information

Molecular Formula

SMILES

CCCOC1C2=C(C(=C3C(=C2)CCC4=C3C(=C5C(=C4OC)C(=O)C6=C(C(=C(C=C6C5=O)O)C)O)O)O)C(=O)O1

InChI

InChI=1S/C29H24O10/c1-4-7-38-29-14-8-11-5-6-12-17(16(11)24(33)19(14)28(36)39-29)25(34)20-21(27(12)37-3)26(35)18-13(23(20)32)9-15(30)10(2)22(18)31/h8-9,29-31,33-34H,4-7H2,1-3H3

InChIKey

CGIWKSDPWXCBAH-UHFFFAOYSA-N

Compound name

6,8,13,16-tetrahydroxy-2-methoxy-7-methyl-20-propoxy-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaene-4,11,18-trione

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]+	533.14424	222.8
[M+Na]+	555.12618	231.5
[M-H]-	531.12968	227.3
[M+NH4]+	550.17078	231.2
[M+K]+	571.10012	229.5
[M+H-H2O]+	515.13422	215.2
[M+HCOO]-	577.13516	228.3
[M+CH3COO]-	591.15081	252.7
[M+Na-2H]-	553.11163	221.0
[M]+	532.13641	230.5
[M]-	532.13751	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.14424

222.8

[M+Na]+

555.12618

231.5

[M-H]-

531.12968

227.3

[M+NH4]+

550.17078

231.2

[M+K]+

571.10012

229.5

[M+H-H2O]+

515.13422

215.2

[M+HCOO]-

577.13516

228.3

[M+CH3COO]-

591.15081

252.7

[M+Na-2H]-

553.11163

221.0

[M]+

532.13641

230.5

[M]-

532.13751

230.5

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

Tetrahydroxy-methoxy-methyl-propoxy-[?]trione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe