PubChemLite - Isogibberellic acid (C19H22O6)

Structural Information

Molecular Formula

SMILES

C[C@]12[C@H]3[C@@H]([C@@]45CC(=C)[C@@](C4)(CC[C@H]5C3=CC([C@@H]1O)OC2=O)O)C(=O)O

InChI

InChI=1S/C19H22O6/c1-8-6-18-7-19(8,24)4-3-10(18)9-5-11-14(20)17(2,16(23)25-11)12(9)13(18)15(21)22/h5,10-14,20,24H,1,3-4,6-7H2,2H3,(H,21,22)/t10-,11?,12+,13+,14-,17-,18-,19-/m0/s1

InChIKey

SLSYEBAZQRZQID-DHNDKAENSA-N

Compound name

(1S,2S,3S,4S,10R,13S,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-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	178.1
[M+Na]+	369.13085	186.5
[M-H]-	345.13435	179.6
[M+NH4]+	364.17545	203.8
[M+K]+	385.10479	180.9
[M+H-H2O]+	329.13889	177.5
[M+HCOO]-	391.13983	184.5
[M+CH3COO]-	405.15548	187.6
[M+Na-2H]-	367.11630	178.8
[M]+	346.14108	177.7
[M]-	346.14218	177.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.14891

178.1

[M+Na]+

369.13085

186.5

[M-H]-

345.13435

179.6

[M+NH4]+

364.17545

203.8

[M+K]+

385.10479

180.9

[M+H-H2O]+

329.13889

177.5

[M+HCOO]-

391.13983

184.5

[M+CH3COO]-

405.15548

187.6

[M+Na-2H]-

367.11630

178.8

[M]+

346.14108

177.7

[M]-

346.14218

177.7

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

Isogibberellic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe