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

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2C(=C1O)C(=O)C3=C(C4=C(C5=C(C6=C(C=C5CC4)C(OC6=O)OC(C)C)O)C(=C3C2=O)O)OC)O

InChI

InChI=1S/C29H24O10/c1-9(2)38-29-14-7-11-5-6-12-17(16(11)24(33)19(14)28(36)39-29)25(34)20-21(27(12)37-4)26(35)18-13(23(20)32)8-15(30)10(3)22(18)31/h7-9,29-31,33-34H,5-6H2,1-4H3

InChIKey

YKHQFPKMNGNDAE-UHFFFAOYSA-N

Compound name

6,8,13,16-tetrahydroxy-2-methoxy-7-methyl-20-propan-2-yloxy-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	222.2
[M+Na]+	555.12618	230.5
[M-H]-	531.12968	226.7
[M+NH4]+	550.17078	230.6
[M+K]+	571.10012	229.3
[M+H-H2O]+	515.13422	215.1
[M+HCOO]-	577.13516	226.8
[M+CH3COO]-	591.15081	253.8
[M+Na-2H]-	553.11163	219.5
[M]+	532.13641	229.5
[M]-	532.13751	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.14424

222.2

[M+Na]+

555.12618

230.5

[M-H]-

531.12968

226.7

[M+NH4]+

550.17078

230.6

[M+K]+

571.10012

229.3

[M+H-H2O]+

515.13422

215.1

[M+HCOO]-

577.13516

226.8

[M+CH3COO]-

591.15081

253.8

[M+Na-2H]-

553.11163

219.5

[M]+

532.13641

229.5

[M]-

532.13751

229.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe