PubChemLite - Gibberellin a17 (C20H26O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13-,17-,18+,19+,20-/m1/s1

InChIKey

AUKMHZZVLPQAOX-CDNFTCFOSA-N

Compound name

(1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-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]+	379.17513	188.8
[M+Na]+	401.15707	194.0
[M-H]-	377.16057	187.5
[M+NH4]+	396.20167	211.8
[M+K]+	417.13101	189.3
[M+H-H2O]+	361.16511	188.2
[M+HCOO]-	423.16605	192.4
[M+CH3COO]-	437.18170	210.9
[M+Na-2H]-	399.14252	188.3
[M]+	378.16730	184.6
[M]-	378.16840	184.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.17513

188.8

[M+Na]+

401.15707

194.0

[M-H]-

377.16057

187.5

[M+NH4]+

396.20167

211.8

[M+K]+

417.13101

189.3

[M+H-H2O]+

361.16511

188.2

[M+HCOO]-

423.16605

192.4

[M+CH3COO]-

437.18170

210.9

[M+Na-2H]-

399.14252

188.3

[M]+

378.16730

184.6

[M]-

378.16840

184.6

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

Gibberellin a17

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe