PubChemLite - Gibberellin a22 (C19H22O6)

Structural Information

Molecular Formula

SMILES

C=C1C[C@]23C[C@]1(CC[C@H]2[C@]45CC=C[C@]([C@H]4[C@@H]3C(=O)O)(C(=O)O5)CO)O

InChI

InChI=1S/C19H22O6/c1-10-7-17-8-18(10,24)6-3-11(17)19-5-2-4-16(9-20,15(23)25-19)13(19)12(17)14(21)22/h2,4,11-13,20,24H,1,3,5-9H2,(H,21,22)/t11-,12-,13-,16+,17+,18+,19-/m1/s1

InChIKey

UPCTWJNMQCQZPT-AODVQFRNSA-N

Compound name

(1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-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	175.8
[M+Na]+	369.13085	180.0
[M+NH4]+	364.17545	187.7
[M+K]+	385.10479	175.3
[M-H]-	345.13435	174.8
[M+Na-2H]-	367.11630	175.7
[M]+	346.14108	176.2
[M]-	346.14218	176.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.14891

175.8

[M+Na]+

369.13085

180.0

[M+NH4]+

364.17545

187.7

[M+K]+

385.10479

175.3

[M-H]-

345.13435

174.8

[M+Na-2H]-

367.11630

175.7

[M]+

346.14108

176.2

[M]-

346.14218

176.2

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

Gibberellin a22

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe