Procinonide (C27H34F2O7)

Structural Information

Molecular Formula

SMILES

CCC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C

InChI

InChI=1S/C27H34F2O7/c1-6-22(33)34-13-20(32)27-21(35-23(2,3)36-27)11-15-16-10-18(28)17-9-14(30)7-8-24(17,4)26(16,29)19(31)12-25(15,27)5/h7-9,15-16,18-19,21,31H,6,10-13H2,1-5H3/t15-,16-,18-,19-,21+,24-,25-,26-,27+/m0/s1

InChIKey

UBOIMZIXNXGQOH-RTWVSBIPSA-N

Compound name

[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate

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]+	509.234536	212.2
[M+Na]+	531.216478	221.1
[M-H]-	507.219984	215.3
[M+NH4]+	526.261083	232.6
[M+K]+	547.190418	218.0
[M+H-H2O]+	491.224520	207.5
[M+HCOO]-	553.225461	214.2
[M+CH3COO]-	567.241111	242.3
[M+Na-2H]-	529.201926	212.0
[M]+	508.22671142	214.2
[M]-	508.22780858	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.234536

212.2

[M+Na]+

531.216478

221.1

[M-H]-

507.219984

215.3

[M+NH4]+

526.261083

232.6

[M+K]+

547.190418

218.0

[M+H-H2O]+

491.224520

207.5

[M+HCOO]-

553.225461

214.2

[M+CH3COO]-

567.241111

242.3

[M+Na-2H]-

529.201926

212.0

[M]+

508.22671142

214.2

[M]-

508.22780858

214.2

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

Procinonide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe