CID 91617675

Treprostinil palmitil

Structural Information

Molecular Formula
C39H66O5
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

compound 2d structure
2
Annotation Hits

0
References

107
Patents

614.491 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.49828 265.6
[M+Na]+ 637.48022 269.5
[M+NH4]+ 632.52482 268.5
[M+K]+ 653.45416 262.0
[M-H]- 613.48372 264.5
[M+Na-2H]- 635.46567 259.8
[M]+ 614.49045 265.3
[M]- 614.49155 265.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe