PubChemLite - Flopristin (C28H38FN3O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](C[C@H](CC2=NC(=CO2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1C(C)C)F)O)/C

InChI

InChI=1S/C28H38FN3O6/c1-17(2)26-19(4)9-10-24(34)30-11-5-7-18(3)13-21(33)14-20(29)15-25-31-22(16-37-25)27(35)32-12-6-8-23(32)28(36)38-26/h5,7,9-10,13,16-17,19-21,23,26,33H,6,8,11-12,14-15H2,1-4H3,(H,30,34)/b7-5+,10-9+,18-13+/t19-,20-,21-,23-,26-/m1/s1

InChIKey

DFSJQGCLWZVMOD-IQIMCDJDSA-N

Compound name

(7R,10R,11R,12E,17E,19E,21S,23R)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione

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]+	532.28178	224.7
[M+Na]+	554.26372	229.5
[M-H]-	530.26722	224.5
[M+NH4]+	549.30832	225.5
[M+K]+	570.23766	227.3
[M+H-H2O]+	514.27176	222.6
[M+HCOO]-	576.27270	226.7
[M+CH3COO]-	590.28835	228.3
[M+Na-2H]-	552.24917	214.3
[M]+	531.27395	218.6
[M]-	531.27505	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.28178

224.7

[M+Na]+

554.26372

229.5

[M-H]-

530.26722

224.5

[M+NH4]+

549.30832

225.5

[M+K]+

570.23766

227.3

[M+H-H2O]+

514.27176

222.6

[M+HCOO]-

576.27270

226.7

[M+CH3COO]-

590.28835

228.3

[M+Na-2H]-

552.24917

214.3

[M]+

531.27395

218.6

[M]-

531.27505

218.6

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

Flopristin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe