Gibberellin a72 (C19H24O7)

Structural Information

Molecular Formula

SMILES

C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)[C@H]5O)O)C(=O)O)OC2=O)O

InChI

InChI=1S/C19H24O7/c1-8-13(21)18-7-17(8,25)5-3-9(18)19-6-4-10(20)16(2,15(24)26-19)12(19)11(18)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,16-,17+,18-,19-/m1/s1

InChIKey

SISDKGXXRJQNSE-VKRREQRESA-N

Compound name

(1R,2R,5S,7S,8R,9S,10R,11S,12S)-5,7,12-trihydroxy-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]+	365.159476	180.3
[M+Na]+	387.141418	187.9
[M-H]-	363.144924	181.9
[M+NH4]+	382.186023	205.4
[M+K]+	403.115358	182.8
[M+H-H2O]+	347.149460	180.3
[M+HCOO]-	409.150401	184.9
[M+CH3COO]-	423.166051	189.2
[M+Na-2H]-	385.126866	181.0
[M]+	364.15165142	178.5
[M]-	364.15274858	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.159476

180.3

[M+Na]+

387.141418

187.9

[M-H]-

363.144924

181.9

[M+NH4]+

382.186023

205.4

[M+K]+

403.115358

182.8

[M+H-H2O]+

347.149460

180.3

[M+HCOO]-

409.150401

184.9

[M+CH3COO]-

423.166051

189.2

[M+Na-2H]-

385.126866

181.0

[M]+

364.15165142

178.5

[M]-

364.15274858

178.5

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

Gibberellin a72

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe