128053-62-3 (C19H22O6)

Structural Information

Molecular Formula

SMILES

C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3[C@H](C[C@H](C4)C(=C)C5)O)C(=O)O)OC2=O)O

InChI

InChI=1S/C19H22O6/c1-8-6-18-7-9(8)5-10(20)13(18)19-4-3-11(21)17(2,16(24)25-19)14(19)12(18)15(22)23/h3-4,9-14,20-21H,1,5-7H2,2H3,(H,22,23)/t9-,10+,11+,12-,13-,14-,17-,18-,19-/m1/s1

InChIKey

ITIKZMJAVWOFFK-DMQYUYNFSA-N

Compound name

(1S,2S,3S,5S,8R,9S,10R,11S,12S)-3,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic 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]+	347.148906	176.9
[M+Na]+	369.130848	184.9
[M-H]-	345.134354	180.2
[M+NH4]+	364.175453	201.8
[M+K]+	385.104788	179.8
[M+H-H2O]+	329.138890	175.9
[M+HCOO]-	391.139831	184.5
[M+CH3COO]-	405.155481	186.7
[M+Na-2H]-	367.116296	176.7
[M]+	346.14108142	175.9
[M]-	346.14217858	175.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.148906

176.9

[M+Na]+

369.130848

184.9

[M-H]-

345.134354

180.2

[M+NH4]+

364.175453

201.8

[M+K]+

385.104788

179.8

[M+H-H2O]+

329.138890

175.9

[M+HCOO]-

391.139831

184.5

[M+CH3COO]-

405.155481

186.7

[M+Na-2H]-

367.116296

176.7

[M]+

346.14108142

175.9

[M]-

346.14217858

175.9

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

128053-62-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe