PubChemLite - 12a-hydroxyisomillettone (C22H18O7)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC6=C(C=C5C4(C3=O)O)OCO6

InChI

InChI=1S/C22H18O7/c1-10(2)15-5-12-14(28-15)4-3-11-20(12)29-19-8-25-16-7-18-17(26-9-27-18)6-13(16)22(19,24)21(11)23/h3-4,6-7,15,19,24H,1,5,8-9H2,2H3

InChIKey

ZHVWUSXXZNSTGY-UHFFFAOYSA-N

Compound name

1-hydroxy-18-prop-1-en-2-yl-5,7,11,14,19-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-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]+	395.11254	185.2
[M+Na]+	417.09448	194.1
[M-H]-	393.09798	194.9
[M+NH4]+	412.13908	199.1
[M+K]+	433.06842	194.7
[M+H-H2O]+	377.10252	181.2
[M+HCOO]-	439.10346	191.8
[M+CH3COO]-	453.11911	195.5
[M+Na-2H]-	415.07993	188.0
[M]+	394.10471	189.5
[M]-	394.10581	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.11254

185.2

[M+Na]+

417.09448

194.1

[M-H]-

393.09798

194.9

[M+NH4]+

412.13908

199.1

[M+K]+

433.06842

194.7

[M+H-H2O]+

377.10252

181.2

[M+HCOO]-

439.10346

191.8

[M+CH3COO]-

453.11911

195.5

[M+Na-2H]-

415.07993

188.0

[M]+

394.10471

189.5

[M]-

394.10581

189.5

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

12a-hydroxyisomillettone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe