PubChemLite - Gibberellin a32 (C19H22O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H22O8/c1-7-13(22)17-6-18(7,26)10(21)5-8(17)19-4-3-9(20)16(2,15(25)27-19)12(19)11(17)14(23)24/h3-4,8-13,20-22,26H,1,5-6H2,2H3,(H,23,24)/t8-,9+,10+,11-,12-,13-,16-,17-,18+,19-/m1/s1

InChIKey

AASAENAURCLYSI-VXURTKDUSA-N

Compound name

(1R,2R,4S,5S,7S,8R,9S,10R,11S,12S)-4,5,7,12-tetrahydroxy-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]+	379.13875	181.0
[M+Na]+	401.12069	189.7
[M-H]-	377.12419	182.1
[M+NH4]+	396.16529	205.2
[M+K]+	417.09463	184.8
[M+H-H2O]+	361.12873	181.9
[M+HCOO]-	423.12967	185.6
[M+CH3COO]-	437.14532	211.3
[M+Na-2H]-	399.10614	182.7
[M]+	378.13092	181.1
[M]-	378.13202	181.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.13875

181.0

[M+Na]+

401.12069

189.7

[M-H]-

377.12419

182.1

[M+NH4]+

396.16529

205.2

[M+K]+

417.09463

184.8

[M+H-H2O]+

361.12873

181.9

[M+HCOO]-

423.12967

185.6

[M+CH3COO]-

437.14532

211.3

[M+Na-2H]-

399.10614

182.7

[M]+

378.13092

181.1

[M]-

378.13202

181.1

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

Gibberellin a32

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe