PubChemLite - Artelinic acid (C23H30O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OCC5=CC=C(C=C5)C(=O)O)C

InChI

InChI=1S/C23H30O7/c1-13-4-9-18-14(2)20(26-12-15-5-7-16(8-6-15)19(24)25)27-21-23(18)17(13)10-11-22(3,28-21)29-30-23/h5-8,13-14,17-18,20-21H,4,9-12H2,1-3H3,(H,24,25)/t13-,14-,17+,18+,20+,21-,22-,23-/m1/s1

InChIKey

UVNHKOOJXSALHN-ILQPJIFQSA-N

Compound name

4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid

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]+	419.20644	191.1
[M+Na]+	441.18838	197.6
[M-H]-	417.19188	197.7
[M+NH4]+	436.23298	203.4
[M+K]+	457.16232	196.9
[M+H-H2O]+	401.19642	187.7
[M+HCOO]-	463.19736	192.3
[M+CH3COO]-	477.21301	197.7
[M+Na-2H]-	439.17383	197.5
[M]+	418.19861	192.6
[M]-	418.19971	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.20644

191.1

[M+Na]+

441.18838

197.6

[M-H]-

417.19188

197.7

[M+NH4]+

436.23298

203.4

[M+K]+

457.16232

196.9

[M+H-H2O]+

401.19642

187.7

[M+HCOO]-

463.19736

192.3

[M+CH3COO]-

477.21301

197.7

[M+Na-2H]-

439.17383

197.5

[M]+

418.19861

192.6

[M]-

418.19971

192.6

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

Artelinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe