Gibberellin a67 (C19H24O6)

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)OC2=O

InChI

InChI=1S/C19H24O6/c1-9-13(20)18-8-17(9,24)7-4-10(18)19-6-3-5-16(2,15(23)25-19)12(19)11(18)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18-,19-/m1/s1

InChIKey

VSDJZJDZDIIVFU-JDZLQZPASA-N

Compound name

(1R,2R,5S,7S,8R,9S,10R,11R)-5,7-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-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]+	349.164576	178.2
[M+Na]+	371.146518	185.8
[M-H]-	347.150024	180.9
[M+NH4]+	366.191123	204.6
[M+K]+	387.120458	180.5
[M+H-H2O]+	331.154560	177.2
[M+HCOO]-	393.155501	184.3
[M+CH3COO]-	407.171151	187.6
[M+Na-2H]-	369.131966	179.0
[M]+	348.15675142	176.0
[M]-	348.15784858	176.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.164576

178.2

[M+Na]+

371.146518

185.8

[M-H]-

347.150024

180.9

[M+NH4]+

366.191123

204.6

[M+K]+

387.120458

180.5

[M+H-H2O]+

331.154560

177.2

[M+HCOO]-

393.155501

184.3

[M+CH3COO]-

407.171151

187.6

[M+Na-2H]-

369.131966

179.0

[M]+

348.15675142

176.0

[M]-

348.15784858

176.0

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

Gibberellin a67

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe