PubChemLite - Treprostinil palmitil (C39H66O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC(=O)COC1=CC=CC2=C1C[C@H]3C[C@H]([C@@H]([C@H]3C2)CC[C@H](CCCCC)O)O

InChI

InChI=1S/C39H66O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-26-43-39(42)30-44-38-23-20-21-31-27-35-32(28-36(31)38)29-37(41)34(35)25-24-33(40)22-18-6-4-2/h20-21,23,32-35,37,40-41H,3-19,22,24-30H2,1-2H3/t32-,33-,34+,35-,37+/m0/s1

InChIKey

XOKCXRVJBBLBSX-HDMCCQRMSA-N

Compound name

hexadecyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]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]+	615.49828	267.7
[M+Na]+	637.48022	262.7
[M-H]-	613.48372	264.8
[M+NH4]+	632.52482	271.7
[M+K]+	653.45416	255.5
[M+H-H2O]+	597.48826	258.2
[M+HCOO]-	659.48920	273.3
[M+CH3COO]-	673.50485	265.3
[M+Na-2H]-	635.46567	255.3
[M]+	614.49045	274.3
[M]-	614.49155	274.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.49828

267.7

[M+Na]+

637.48022

262.7

[M-H]-

613.48372

264.8

[M+NH4]+

632.52482

271.7

[M+K]+

653.45416

255.5

[M+H-H2O]+

597.48826

258.2

[M+HCOO]-

659.48920

273.3

[M+CH3COO]-

673.50485

265.3

[M+Na-2H]-

635.46567

255.3

[M]+

614.49045

274.3

[M]-

614.49155

274.3

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

Treprostinil palmitil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe