PubChemLite - Gibberellin a87 (C19H22O7)

Structural Information

Molecular Formula

SMILES

C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3C[C@@H]([C@](C4)(C(=C)C5)O)O)C(=O)O)OC2=O)O

InChI

InChI=1S/C19H22O7/c1-8-6-17-7-18(8,25)11(21)5-9(17)19-4-3-10(20)16(2,15(24)26-19)13(19)12(17)14(22)23/h3-4,9-13,20-21,25H,1,5-7H2,2H3,(H,22,23)/t9-,10+,11+,12-,13-,16-,17+,18+,19-/m1/s1

InChIKey

DBCALXGMWSCZIP-BPDLVRBNSA-N

Compound name

(1R,2R,4S,5S,8S,9S,10R,11S,12S)-4,5,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-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]+	363.14385	178.9
[M+Na]+	385.12579	187.5
[M-H]-	361.12929	181.0
[M+NH4]+	380.17039	204.2
[M+K]+	401.09973	182.4
[M+H-H2O]+	345.13383	178.7
[M+HCOO]-	407.13477	185.0
[M+CH3COO]-	421.15042	188.4
[M+Na-2H]-	383.11124	180.5
[M]+	362.13602	178.5
[M]-	362.13712	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.14385

178.9

[M+Na]+

385.12579

187.5

[M-H]-

361.12929

181.0

[M+NH4]+

380.17039

204.2

[M+K]+

401.09973

182.4

[M+H-H2O]+

345.13383

178.7

[M+HCOO]-

407.13477

185.0

[M+CH3COO]-

421.15042

188.4

[M+Na-2H]-

383.11124

180.5

[M]+

362.13602

178.5

[M]-

362.13712

178.5

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

Gibberellin a87

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe