PubChemLite - 18964-32-4 (C21H32O8)

Structural Information

Molecular Formula

SMILES

CC(C)CC(=O)C1=C(C(C(C1=O)CC(C(C)(C)O)O)(C(=O)CC2C(O2)(C)C)O)O

InChI

InChI=1S/C21H32O8/c1-10(2)7-12(22)16-17(25)11(8-13(23)19(3,4)27)21(28,18(16)26)14(24)9-15-20(5,6)29-15/h10-11,13,15,23,26-28H,7-9H2,1-6H3

InChIKey

ZBRPCUWVJNPMIY-UHFFFAOYSA-N

Compound name

5-(2,3-dihydroxy-3-methylbutyl)-4-[2-(3,3-dimethyloxiran-2-yl)acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-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]+	413.21700	182.1
[M+Na]+	435.19894	188.4
[M-H]-	411.20244	185.0
[M+NH4]+	430.24354	190.2
[M+K]+	451.17288	187.3
[M+H-H2O]+	395.20698	182.0
[M+HCOO]-	457.20792	190.9
[M+CH3COO]-	471.22357	222.6
[M+Na-2H]-	433.18439	180.1
[M]+	412.20917	190.5
[M]-	412.21027	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.21700

182.1

[M+Na]+

435.19894

188.4

[M-H]-

411.20244

185.0

[M+NH4]+

430.24354

190.2

[M+K]+

451.17288

187.3

[M+H-H2O]+

395.20698

182.0

[M+HCOO]-

457.20792

190.9

[M+CH3COO]-

471.22357

222.6

[M+Na-2H]-

433.18439

180.1

[M]+

412.20917

190.5

[M]-

412.21027

190.5

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

18964-32-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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