Ga20 methyl ester (C20H26O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H26O5/c1-11-9-18-10-19(11,23)8-5-12(18)20-7-4-6-17(2,16(22)25-20)14(20)13(18)15(21)24-3/h12-14,23H,1,4-10H2,2-3H3/t12-,13-,14-,17+,18+,19+,20-/m1/s1

InChIKey

SXJSUTBDMIRVGQ-QPLUWCFDSA-N

Compound name

methyl (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate

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	179.5
[M+Na]+	369.167218	186.9
[M-H]-	345.170724	184.4
[M+NH4]+	364.211823	207.1
[M+K]+	385.141158	182.0
[M+H-H2O]+	329.175260	176.9
[M+HCOO]-	391.176201	188.2
[M+CH3COO]-	405.191851	189.5
[M+Na-2H]-	367.152666	180.0
[M]+	346.17745142	178.7
[M]-	346.17854858	178.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.185276

179.5

[M+Na]+

369.167218

186.9

[M-H]-

345.170724

184.4

[M+NH4]+

364.211823

207.1

[M+K]+

385.141158

182.0

[M+H-H2O]+

329.175260

176.9

[M+HCOO]-

391.176201

188.2

[M+CH3COO]-

405.191851

189.5

[M+Na-2H]-

367.152666

180.0

[M]+

346.17745142

178.7

[M]-

346.17854858

178.7

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

Ga20 methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe