PubChemLite - 19147-78-5 (C19H22O6)

Structural Information

Molecular Formula

SMILES

C[C@]12[C@H]3[C@@H]([C@@]45CC(=C)[C@@](C4)(CC[C@H]5[C@@]3(C[C@H]6[C@@H]1O6)OC2=O)O)C(=O)O

InChI

InChI=1S/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1

InChIKey

XNBWKKYPKJHUKD-UQJCXHNCSA-N

Compound name

(1R,2R,5S,8S,9S,10R,11S,12R,14S)-5-hydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.15,8.01,10.02,8.012,14]octadecane-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]+	347.14891	171.4
[M+Na]+	369.13085	181.4
[M-H]-	345.13435	177.1
[M+NH4]+	364.17545	192.6
[M+K]+	385.10479	177.8
[M+H-H2O]+	329.13889	171.5
[M+HCOO]-	391.13983	174.8
[M+CH3COO]-	405.15548	181.4
[M+Na-2H]-	367.11630	174.1
[M]+	346.14108	175.7
[M]-	346.14218	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.14891

171.4

[M+Na]+

369.13085

181.4

[M-H]-

345.13435

177.1

[M+NH4]+

364.17545

192.6

[M+K]+

385.10479

177.8

[M+H-H2O]+

329.13889

171.5

[M+HCOO]-

391.13983

174.8

[M+CH3COO]-

405.15548

181.4

[M+Na-2H]-

367.11630

174.1

[M]+

346.14108

175.7

[M]-

346.14218

175.7

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

19147-78-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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