PubChemLite - Austinol (C25H30O8)

Structural Information

Molecular Formula

SMILES

CC1C2(C(=O)OC3(C(C4=C(C5(CCC4(C2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)O)C)O

InChI

InChI=1S/C25H30O8/c1-12-16-17(27)22(7)13(2)24(18(28)31-14(3)25(24,30)19(29)33-22)21(16,6)10-11-23(12)9-8-15(26)32-20(23,4)5/h8-9,14,17,27,30H,2,10-11H2,1,3-7H3

InChIKey

DNKFADXVMUNRRM-UHFFFAOYSA-N

Compound name

8,12-dihydroxy-2,6,6',6',9,13-hexamethyl-16-methylidenespiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,5'-pyran]-2',11,15-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]+	459.20134	190.0
[M+Na]+	481.18328	201.8
[M-H]-	457.18678	196.7
[M+NH4]+	476.22788	210.7
[M+K]+	497.15722	201.1
[M+H-H2O]+	441.19132	185.5
[M+HCOO]-	503.19226	192.7
[M+CH3COO]-	517.20791	234.8
[M+Na-2H]-	479.16873	196.9
[M]+	458.19351	194.5
[M]-	458.19461	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.20134

190.0

[M+Na]+

481.18328

201.8

[M-H]-

457.18678

196.7

[M+NH4]+

476.22788

210.7

[M+K]+

497.15722

201.1

[M+H-H2O]+

441.19132

185.5

[M+HCOO]-

503.19226

192.7

[M+CH3COO]-

517.20791

234.8

[M+Na-2H]-

479.16873

196.9

[M]+

458.19351

194.5

[M]-

458.19461

194.5

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

Austinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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