16alpha, 17-epoxy gibberellin a9 (C19H24O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCCC3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)[C@]6(C5)CO6)C(=O)O)OC2=O

InChI

InChI=1S/C19H24O5/c1-16-5-2-6-19(24-15(16)22)11-4-3-10-7-17(11,8-18(10)9-23-18)12(13(16)19)14(20)21/h10-13H,2-9H2,1H3,(H,20,21)/t10-,11-,12-,13-,16+,17-,18+,19?/m1/s1

InChIKey

PXYCXLNQKAEBRB-XAGBHBTISA-N

Compound name

(2R,5R,6R,8R,9S,10R,11S)-11-methyl-16-oxospiro[15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-6,2'-oxirane]-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]+	333.169656	171.1
[M+Na]+	355.151598	179.8
[M-H]-	331.155104	178.8
[M+NH4]+	350.196203	192.6
[M+K]+	371.125538	177.6
[M+H-H2O]+	315.159640	169.6
[M+HCOO]-	377.160581	176.4
[M+CH3COO]-	391.176231	181.3
[M+Na-2H]-	353.137046	173.2
[M]+	332.16183142	173.5
[M]-	332.16292858	173.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.169656

171.1

[M+Na]+

355.151598

179.8

[M-H]-

331.155104

178.8

[M+NH4]+

350.196203

192.6

[M+K]+

371.125538

177.6

[M+H-H2O]+

315.159640

169.6

[M+HCOO]-

377.160581

176.4

[M+CH3COO]-

391.176231

181.3

[M+Na-2H]-

353.137046

173.2

[M]+

332.16183142

173.5

[M]-

332.16292858

173.5

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

16alpha, 17-epoxy gibberellin a9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe