PubChemLite - Gibberellin a28 (C20H26O8)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@H](CC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C(=O)O)O)C(=O)O

InChI

InChI=1S/C20H26O8/c1-9-7-18-8-19(9,28)5-3-10(18)20(16(26)27)6-4-11(21)17(2,15(24)25)13(20)12(18)14(22)23/h10-13,21,28H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/t10-,11+,12-,13-,17-,18+,19+,20-/m1/s1

InChIKey

YPZCOEDTKIYBEB-ZVBXRXONSA-N

Compound name

(1S,2S,3S,4S,5S,8R,9R,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic 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]+	395.17006	190.3
[M+Na]+	417.15200	195.6
[M-H]-	393.15550	187.9
[M+NH4]+	412.19660	212.1
[M+K]+	433.12594	191.3
[M+H-H2O]+	377.16004	190.7
[M+HCOO]-	439.16098	192.4
[M+CH3COO]-	453.17663	212.9
[M+Na-2H]-	415.13745	189.8
[M]+	394.16223	186.5
[M]-	394.16333	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.17006

190.3

[M+Na]+

417.15200

195.6

[M-H]-

393.15550

187.9

[M+NH4]+

412.19660

212.1

[M+K]+

433.12594

191.3

[M+H-H2O]+

377.16004

190.7

[M+HCOO]-

439.16098

192.4

[M+CH3COO]-

453.17663

212.9

[M+Na-2H]-

415.13745

189.8

[M]+

394.16223

186.5

[M]-

394.16333

186.5

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

Gibberellin a28

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe