16, 17-dihydro-16alpha, 17-dihydroxy ga9 (C19H26O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CCCC3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)[C@](C5)(CO)O)C(=O)O)OC2=O

InChI

InChI=1S/C19H26O6/c1-16-5-2-6-19(25-15(16)23)11-4-3-10-7-17(11,8-18(10,24)9-20)12(13(16)19)14(21)22/h10-13,20,24H,2-9H2,1H3,(H,21,22)/t10-,11-,12-,13-,16+,17-,18+,19?/m1/s1

InChIKey

OXEMPUBMLFVGQQ-XAGBHBTISA-N

Compound name

(2R,5R,6R,8R,9S,10R,11S)-6-hydroxy-6-(hydroxymethyl)-11-methyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-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]+	351.180216	180.3
[M+Na]+	373.162158	186.7
[M-H]-	349.165664	182.6
[M+NH4]+	368.206763	206.3
[M+K]+	389.136098	181.9
[M+H-H2O]+	333.170200	178.6
[M+HCOO]-	395.171141	186.2
[M+CH3COO]-	409.186791	189.2
[M+Na-2H]-	371.147606	181.3
[M]+	350.17239142	178.3
[M]-	350.17348858	178.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.180216

180.3

[M+Na]+

373.162158

186.7

[M-H]-

349.165664

182.6

[M+NH4]+

368.206763

206.3

[M+K]+

389.136098

181.9

[M+H-H2O]+

333.170200

178.6

[M+HCOO]-

395.171141

186.2

[M+CH3COO]-

409.186791

189.2

[M+Na-2H]-

371.147606

181.3

[M]+

350.17239142

178.3

[M]-

350.17348858

178.3

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

16, 17-dihydro-16alpha, 17-dihydroxy ga9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe