PubChemLite - Gibberellin a101 (C20H26O6)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)[C@H]5O)O)C(=O)O)COC2=O

InChI

InChI=1S/C20H26O6/c1-10-14(21)20-8-19(10,25)7-4-11(20)18-6-3-5-17(2,16(24)26-9-18)13(18)12(20)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14+,17+,18+,19-,20+/m0/s1

InChIKey

TVHWJBUVLOSPPI-NTQCNERDSA-N

Compound name

(1R,2S,5S,7S,8R,9S,10S,11R)-5,7-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-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]+	363.18022	182.0
[M+Na]+	385.16216	188.4
[M-H]-	361.16566	183.8
[M+NH4]+	380.20676	206.0
[M+K]+	401.13610	183.4
[M+H-H2O]+	345.17020	178.8
[M+HCOO]-	407.17114	185.3
[M+CH3COO]-	421.18679	190.2
[M+Na-2H]-	383.14761	183.4
[M]+	362.17239	177.8
[M]-	362.17349	177.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.18022

182.0

[M+Na]+

385.16216

188.4

[M-H]-

361.16566

183.8

[M+NH4]+

380.20676

206.0

[M+K]+

401.13610

183.4

[M+H-H2O]+

345.17020

178.8

[M+HCOO]-

407.17114

185.3

[M+CH3COO]-

421.18679

190.2

[M+Na-2H]-

383.14761

183.4

[M]+

362.17239

177.8

[M]-

362.17349

177.8

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

Gibberellin a101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe