PubChemLite - Eptaloprost (C24H34O5)

Structural Information

Molecular Formula

SMILES

CCC#CC[C@H](C)[C@@H](C#C[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/COCCCC(=O)O)/C2)O)O

InChI

InChI=1S/C24H34O5/c1-3-4-5-7-17(2)22(25)10-9-20-21-15-18(14-19(21)16-23(20)26)11-13-29-12-6-8-24(27)28/h11,17,19-23,25-26H,3,6-8,12-16H2,1-2H3,(H,27,28)/b18-11+/t17-,19-,20+,21-,22+,23+/m0/s1

InChIKey

MAUUNYHAXGTMMQ-AMXXQSRZSA-N

Compound name

4-[(2E)-2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]butanoic 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]+	403.24791	201.9
[M+Na]+	425.22985	209.0
[M-H]-	401.23335	201.1
[M+NH4]+	420.27445	210.9
[M+K]+	441.20379	199.9
[M+H-H2O]+	385.23789	188.5
[M+HCOO]-	447.23883	203.5
[M+CH3COO]-	461.25448	230.2
[M+Na-2H]-	423.21530	193.1
[M]+	402.24008	192.9
[M]-	402.24118	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.24791

201.9

[M+Na]+

425.22985

209.0

[M-H]-

401.23335

201.1

[M+NH4]+

420.27445

210.9

[M+K]+

441.20379

199.9

[M+H-H2O]+

385.23789

188.5

[M+HCOO]-

447.23883

203.5

[M+CH3COO]-

461.25448

230.2

[M+Na-2H]-

423.21530

193.1

[M]+

402.24008

192.9

[M]-

402.24118

192.9

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

Eptaloprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe