PubChemLite - Gibberellin a8-catabolite (C19H22O7)

Structural Information

Molecular Formula

SMILES

C[C@@]1([C@H]2[C@@H]([C@@]34CC(=C)[C@@](C3)(CC[C@H]4C2=CC(=O)[C@@H]1O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C19H22O7/c1-8-6-18-7-19(8,26)4-3-10(18)9-5-11(20)14(21)17(2,16(24)25)12(9)13(18)15(22)23/h5,10,12-14,21,26H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/t10-,12+,13+,14-,17-,18-,19-/m0/s1

InChIKey

NAOFYNMJUGRAFS-UWSJOQIXSA-N

Compound name

(1S,2S,3S,4S,5R,9R,12S)-5,12-dihydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylic 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]+	363.14385	179.1
[M+Na]+	385.12579	183.2
[M+NH4]+	380.17039	187.9
[M+K]+	401.09973	179.7
[M-H]-	361.12929	175.3
[M+Na-2H]-	383.11124	177.4
[M]+	362.13602	178.3
[M]-	362.13712	178.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.14385

179.1

[M+Na]+

385.12579

183.2

[M+NH4]+

380.17039

187.9

[M+K]+

401.09973

179.7

[M-H]-

361.12929

175.3

[M+Na-2H]-

383.11124

177.4

[M]+

362.13602

178.3

[M]-

362.13712

178.3

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

Gibberellin a8-catabolite

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe