PubChemLite - Butoxy-tetrahydroxy-methoxy-methyl-[?]trione (C30H26O10)

Structural Information

Molecular Formula

SMILES

CCCCOC1C2=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/C30H26O10/c1-4-5-8-39-30-15-9-12-6-7-13-18(17(12)25(34)20(15)29(37)40-30)26(35)21-22(28(13)38-3)27(36)19-14(24(21)33)10-16(31)11(2)23(19)32/h9-10,30-32,34-35H,4-8H2,1-3H3

InChIKey

GXGCPNHXCDLONF-UHFFFAOYSA-N

Compound name

20-butoxy-6,8,13,16-tetrahydroxy-2-methoxy-7-methyl-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]+	547.15988	227.1
[M+Na]+	569.14182	235.4
[M-H]-	545.14532	231.4
[M+NH4]+	564.18642	235.0
[M+K]+	585.11576	233.2
[M+H-H2O]+	529.14986	219.4
[M+HCOO]-	591.15080	232.3
[M+CH3COO]-	605.16645	255.4
[M+Na-2H]-	567.12727	224.9
[M]+	546.15205	235.1
[M]-	546.15315	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.15988

227.1

[M+Na]+

569.14182

235.4

[M-H]-

545.14532

231.4

[M+NH4]+

564.18642

235.0

[M+K]+

585.11576

233.2

[M+H-H2O]+

529.14986

219.4

[M+HCOO]-

591.15080

232.3

[M+CH3COO]-

605.16645

255.4

[M+Na-2H]-

567.12727

224.9

[M]+

546.15205

235.1

[M]-

546.15315

235.1

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

Butoxy-tetrahydroxy-methoxy-methyl-[?]trione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe