Beraprost (C24H30O5)

Structural Information

Molecular Formula

SMILES

CC#CCC(C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C3=CC=CC(=C3O2)CCCC(=O)O)O)O

InChI

InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/b13-12+/t15?,17-,19+,20+,21-,23-/m0/s1

InChIKey

CTPOHARTNNSRSR-APJZLKAGSA-N

Compound name

4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]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]+	399.216596	203.7
[M+Na]+	421.198538	210.6
[M-H]-	397.202044	203.0
[M+NH4]+	416.243143	215.5
[M+K]+	437.172478	202.1
[M+H-H2O]+	381.206580	193.0
[M+HCOO]-	443.207521	209.7
[M+CH3COO]-	457.223171	222.5
[M+Na-2H]-	419.183986	196.6
[M]+	398.20877142	199.2
[M]-	398.20986858	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.216596

203.7

[M+Na]+

421.198538

210.6

[M-H]-

397.202044

203.0

[M+NH4]+

416.243143

215.5

[M+K]+

437.172478

202.1

[M+H-H2O]+

381.206580

193.0

[M+HCOO]-

443.207521

209.7

[M+CH3COO]-

457.223171

222.5

[M+Na-2H]-

419.183986

196.6

[M]+

398.20877142

199.2

[M]-

398.20986858

199.2

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

Beraprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe