PubChemLite - Gibberellin ga126 (C19H22O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)11(20)6-10(17)19-5-3-4-16(2,15(23)25-19)13(19)12(17)14(21)22/h3,5,10-13,20,24H,1,4,6-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1

InChIKey

KGTGZKSZLCTQNX-OBDJNFEBSA-N

Compound name

(1R,2R,4S,5S,8S,9S,10R,11R)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-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]+	347.14891	176.8
[M+Na]+	369.13085	185.3
[M-H]-	345.13435	180.0
[M+NH4]+	364.17545	203.3
[M+K]+	385.10479	180.0
[M+H-H2O]+	329.13889	175.6
[M+HCOO]-	391.13983	184.4
[M+CH3COO]-	405.15548	186.7
[M+Na-2H]-	367.11630	178.4
[M]+	346.14108	176.1
[M]-	346.14218	176.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.14891

176.8

[M+Na]+

369.13085

185.3

[M-H]-

345.13435

180.0

[M+NH4]+

364.17545

203.3

[M+K]+

385.10479

180.0

[M+H-H2O]+

329.13889

175.6

[M+HCOO]-

391.13983

184.4

[M+CH3COO]-

405.15548

186.7

[M+Na-2H]-

367.11630

178.4

[M]+

346.14108

176.1

[M]-

346.14218

176.1

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

Gibberellin ga126

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe