30390-08-0 (C22H26O7)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=O)OC2=C1C3=C(C4C(O3)C(OO4)(C)C)C(=C2C(=O)CC(C)C)O

InChI

InChI=1S/C22H26O7/c1-6-7-11-9-13(24)26-18-14(11)19-16(17(25)15(18)12(23)8-10(2)3)20-21(27-19)22(4,5)29-28-20/h9-10,20-21,25H,6-8H2,1-5H3

InChIKey

HXNFGNDKYRUBRV-UHFFFAOYSA-N

Compound name

9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,8-tetraen-5-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]+	403.175126	195.6
[M+Na]+	425.157068	205.3
[M-H]-	401.160574	204.0
[M+NH4]+	420.201673	209.9
[M+K]+	441.131008	206.1
[M+H-H2O]+	385.165110	193.1
[M+HCOO]-	447.166051	207.4
[M+CH3COO]-	461.181701	226.7
[M+Na-2H]-	423.142516	195.8
[M]+	402.16730142	206.2
[M]-	402.16839858	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.175126

195.6

[M+Na]+

425.157068

205.3

[M-H]-

401.160574

204.0

[M+NH4]+

420.201673

209.9

[M+K]+

441.131008

206.1

[M+H-H2O]+

385.165110

193.1

[M+HCOO]-

447.166051

207.4

[M+CH3COO]-

461.181701

226.7

[M+Na-2H]-

423.142516

195.8

[M]+

402.16730142

206.2

[M]-

402.16839858

206.2

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

30390-08-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe