PubChemLite - 357401-43-5 (C19H22O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H22O5/c1-9-7-18-8-10(9)11(20)6-12(18)19-5-3-4-17(2,16(23)24-19)14(19)13(18)15(21)22/h3,5,10-14,20H,1,4,6-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,14-,17-,18+,19-/m1/s1

InChIKey

RAXXBLUAHMNNDW-MTVNJVDJSA-N

Compound name

(1R,2R,4S,5R,8R,9S,10R,11R)-4-hydroxy-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]+	331.15401	174.8
[M+Na]+	353.13595	182.6
[M-H]-	329.13945	179.1
[M+NH4]+	348.18055	200.8
[M+K]+	369.10989	177.4
[M+H-H2O]+	313.14399	172.9
[M+HCOO]-	375.14493	183.8
[M+CH3COO]-	389.16058	185.1
[M+Na-2H]-	351.12140	174.6
[M]+	330.14618	173.4
[M]-	330.14728	173.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.15401

174.8

[M+Na]+

353.13595

182.6

[M-H]-

329.13945

179.1

[M+NH4]+

348.18055

200.8

[M+K]+

369.10989

177.4

[M+H-H2O]+

313.14399

172.9

[M+HCOO]-

375.14493

183.8

[M+CH3COO]-

389.16058

185.1

[M+Na-2H]-

351.12140

174.6

[M]+

330.14618

173.4

[M]-

330.14728

173.4

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

357401-43-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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