Gibberellin a75 (C19H24O8)

Structural Information

Molecular Formula

SMILES

C[C@]12[C@H]3[C@@H]([C@@]45C[C@@](CC[C@H]4[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)(C(=C)[C@H]5O)O)C(=O)O

InChI

InChI=1S/C19H24O8/c1-7-12(21)18-6-17(7,26)4-3-9(18)19-5-8(20)13(22)16(2,15(25)27-19)11(19)10(18)14(23)24/h8-13,20-22,26H,1,3-6H2,2H3,(H,23,24)/t8-,9+,10+,11+,12+,13-,16-,17-,18+,19+/m0/s1

InChIKey

VCYXZJKAYAIMDV-ITKNPAOSSA-N

Compound name

(1R,2R,5S,7S,8R,9S,10R,11S,12R,13S)-5,7,12,13-tetrahydroxy-11-methyl-6-methylidene-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]+	381.154406	182.3
[M+Na]+	403.136348	190.1
[M-H]-	379.139854	182.9
[M+NH4]+	398.180953	206.3
[M+K]+	419.110288	185.2
[M+H-H2O]+	363.144390	183.4
[M+HCOO]-	425.145331	185.4
[M+CH3COO]-	439.160981	211.7
[M+Na-2H]-	401.121796	183.2
[M]+	380.14658142	181.0
[M]-	380.14767858	181.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.154406

182.3

[M+Na]+

403.136348

190.1

[M-H]-

379.139854

182.9

[M+NH4]+

398.180953

206.3

[M+K]+

419.110288

185.2

[M+H-H2O]+

363.144390

183.4

[M+HCOO]-

425.145331

185.4

[M+CH3COO]-

439.160981

211.7

[M+Na-2H]-

401.121796

183.2

[M]+

380.14658142

181.0

[M]-

380.14767858

181.0

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

Gibberellin a75

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe