90806-31-8 (C20H26O5)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3C[C@@H]([C@H](C4)C(=C)C5)O)C(=O)O)COC2=O

InChI

InChI=1S/C20H26O5/c1-10-7-20-8-11(10)12(21)6-13(20)19-5-3-4-18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1

InChIKey

ZCRLGANQNRMURE-SQLMURCQSA-N

Compound name

(1R,2R,4S,5R,8R,9S,10S,11R)-4-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]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]+	347.185276	179.6
[M+Na]+	369.167218	185.3
[M-H]-	345.170724	182.5
[M+NH4]+	364.211823	203.1
[M+K]+	385.141158	180.3
[M+H-H2O]+	329.175260	175.7
[M+HCOO]-	391.176201	184.4
[M+CH3COO]-	405.191851	188.1
[M+Na-2H]-	367.152666	179.3
[M]+	346.17745142	174.7
[M]-	346.17854858	174.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.185276

179.6

[M+Na]+

369.167218

185.3

[M-H]-

345.170724

182.5

[M+NH4]+

364.211823

203.1

[M+K]+

385.141158

180.3

[M+H-H2O]+

329.175260

175.7

[M+HCOO]-

391.176201

184.4

[M+CH3COO]-

405.191851

188.1

[M+Na-2H]-

367.152666

179.3

[M]+

346.17745142

174.7

[M]-

346.17854858

174.7

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

90806-31-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe