PubChemLite - Iloprost phenacyl ester (C30H38O5)

Structural Information

Molecular Formula

SMILES

CC#CCC(C)C(/C=C/C1C(CC2C1C/C(=C\CCCC(=O)OCC(=O)C3=CC=CC=C3)/C2)O)O

InChI

InChI=1S/C30H38O5/c1-3-4-10-21(2)27(31)16-15-25-26-18-22(17-24(26)19-28(25)32)11-8-9-14-30(34)35-20-29(33)23-12-6-5-7-13-23/h5-7,11-13,15-16,21,24-28,31-32H,8-10,14,17-20H2,1-2H3/b16-15+,22-11-

InChIKey

CZUMMMDKQYRZDP-JCAXBLPDSA-N

Compound name

phenacyl (5Z)-5-[5-hydroxy-4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

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]+	479.27918	228.7
[M+Na]+	501.26112	232.2
[M-H]-	477.26462	229.3
[M+NH4]+	496.30572	237.6
[M+K]+	517.23506	222.0
[M+H-H2O]+	461.26916	216.1
[M+HCOO]-	523.27010	234.6
[M+CH3COO]-	537.28575	235.7
[M+Na-2H]-	499.24657	216.3
[M]+	478.27135	222.1
[M]-	478.27245	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.27918

228.7

[M+Na]+

501.26112

232.2

[M-H]-

477.26462

229.3

[M+NH4]+

496.30572

237.6

[M+K]+

517.23506

222.0

[M+H-H2O]+

461.26916

216.1

[M+HCOO]-

523.27010

234.6

[M+CH3COO]-

537.28575

235.7

[M+Na-2H]-

499.24657

216.3

[M]+

478.27135

222.1

[M]-

478.27245

222.1

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

Iloprost phenacyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe