PubChemLite - Floradanin (C21H31NO9)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC(C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)(C(C)O)O

InChI

InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-/t12-,13?,16-,20-,21?/m1/s1

InChIKey

MPJBVZKNLCGQHF-HOVRZMKWSA-N

Compound name

[(1R,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate

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]+	442.20718	197.3
[M+Na]+	464.18912	201.5
[M-H]-	440.19262	196.6
[M+NH4]+	459.23372	200.5
[M+K]+	480.16306	202.9
[M+H-H2O]+	424.19716	195.2
[M+HCOO]-	486.19810	199.0
[M+CH3COO]-	500.21375	239.9
[M+Na-2H]-	462.17457	192.6
[M]+	441.19935	196.8
[M]-	441.20045	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.20718

197.3

[M+Na]+

464.18912

201.5

[M-H]-

440.19262

196.6

[M+NH4]+

459.23372

200.5

[M+K]+

480.16306

202.9

[M+H-H2O]+

424.19716

195.2

[M+HCOO]-

486.19810

199.0

[M+CH3COO]-

500.21375

239.9

[M+Na-2H]-

462.17457

192.6

[M]+

441.19935

196.8

[M]-

441.20045

196.8

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

Floradanin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe