PubChemLite - Nsc689443 (C32H42O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=O)C(=C1O)CC2=C(C(=C(C(=C2O)CC=C(C)C)O)C(=O)C(C)C)O)(CC=C(C)C)C(=O)C(C)C)O

InChI

InChI=1S/C32H42O8/c1-15(2)10-11-20-26(35)21(28(37)23(27(20)36)24(33)17(5)6)14-22-25(34)19(9)30(39)32(31(22)40,13-12-16(3)4)29(38)18(7)8/h10,12,17-18,34-37,39H,11,13-14H2,1-9H3

InChIKey

PPIGATIIRZNIGE-UHFFFAOYSA-N

Compound name

3,5-dihydroxy-4-methyl-6-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-2-[[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)phenyl]methyl]cyclohexa-2,4-dien-1-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]+	555.29524	225.3
[M+Na]+	577.27718	229.1
[M-H]-	553.28068	225.2
[M+NH4]+	572.32178	229.4
[M+K]+	593.25112	226.7
[M+H-H2O]+	537.28522	220.4
[M+HCOO]-	599.28616	230.9
[M+CH3COO]-	613.30181	255.3
[M+Na-2H]-	575.26263	211.2
[M]+	554.28741	229.1
[M]-	554.28851	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.29524

225.3

[M+Na]+

577.27718

229.1

[M-H]-

553.28068

225.2

[M+NH4]+

572.32178

229.4

[M+K]+

593.25112

226.7

[M+H-H2O]+

537.28522

220.4

[M+HCOO]-

599.28616

230.9

[M+CH3COO]-

613.30181

255.3

[M+Na-2H]-

575.26263

211.2

[M]+

554.28741

229.1

[M]-

554.28851

229.1

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

Nsc689443

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe