PubChemLite - Ethyl tafluprostamide (C24H33F2NO4)

Structural Information

Molecular Formula

SMILES

CCNC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/C(COC2=CC=CC=C2)(F)F)O)O

InChI

InChI=1S/C24H33F2NO4/c1-2-27-23(30)13-9-4-3-8-12-19-20(22(29)16-21(19)28)14-15-24(25,26)17-31-18-10-6-5-7-11-18/h3,5-8,10-11,14-15,19-22,28-29H,2,4,9,12-13,16-17H2,1H3,(H,27,30)/b8-3-,15-14+/t19-,20-,21+,22-/m1/s1

InChIKey

VJZKLIPANASSBD-MSHHKXPZSA-N

Compound name

(Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]-N-ethylhept-5-enamide

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]+	438.24504	207.9
[M+Na]+	460.22698	209.7
[M-H]-	436.23048	207.4
[M+NH4]+	455.27158	217.3
[M+K]+	476.20092	203.2
[M+H-H2O]+	420.23502	198.5
[M+HCOO]-	482.23596	221.3
[M+CH3COO]-	496.25161	226.6
[M+Na-2H]-	458.21243	202.9
[M]+	437.23721	205.1
[M]-	437.23831	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.24504

207.9

[M+Na]+

460.22698

209.7

[M-H]-

436.23048

207.4

[M+NH4]+

455.27158

217.3

[M+K]+

476.20092

203.2

[M+H-H2O]+

420.23502

198.5

[M+HCOO]-

482.23596

221.3

[M+CH3COO]-

496.25161

226.6

[M+Na-2H]-

458.21243

202.9

[M]+

437.23721

205.1

[M]-

437.23831

205.1

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

Ethyl tafluprostamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe