PubChemLite - Treprostinil (C23H34O5)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC3=C(C2)C(=CC=C3)OCC(=O)O)O)O

InChI

InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1

InChIKey

PAJMKGZZBBTTOY-ZFORQUDYSA-N

Compound name

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]acetic acid

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]+	391.24791	197.4
[M+Na]+	413.22985	199.4
[M-H]-	389.23335	196.8
[M+NH4]+	408.27445	210.4
[M+K]+	429.20379	194.7
[M+H-H2O]+	373.23789	191.2
[M+HCOO]-	435.23883	207.4
[M+CH3COO]-	449.25448	218.2
[M+Na-2H]-	411.21530	193.0
[M]+	390.24008	197.3
[M]-	390.24118	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.24791

197.4

[M+Na]+

413.22985

199.4

[M-H]-

389.23335

196.8

[M+NH4]+

408.27445

210.4

[M+K]+

429.20379

194.7

[M+H-H2O]+

373.23789

191.2

[M+HCOO]-

435.23883

207.4

[M+CH3COO]-

449.25448

218.2

[M+Na-2H]-

411.21530

193.0

[M]+

390.24008

197.3

[M]-

390.24118

197.3

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

Treprostinil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe