PubChemLite - Fenprostalene (C23H30O6)

Structural Information

Molecular Formula

SMILES

COC(=O)CCC=C=CC[C@@H]1[C@@H](C[C@@H]([C@H]1/C=C/[C@@H](COC2=CC=CC=C2)O)O)O

InChI

InChI=1S/C23H30O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-22,24-26H,8,11-12,15-16H2,1H3/b14-13+/t2?,17-,19-,20-,21+,22-/m0/s1

InChIKey

BYNHBQROLKAEDQ-CNDPCGPLSA-N

Compound name

methyl 7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoate

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]+	403.21150	199.8
[M+Na]+	425.19344	201.8
[M-H]-	401.19694	200.9
[M+NH4]+	420.23804	210.1
[M+K]+	441.16738	196.3
[M+H-H2O]+	385.20148	192.5
[M+HCOO]-	447.20242	214.3
[M+CH3COO]-	461.21807	214.4
[M+Na-2H]-	423.17889	193.5
[M]+	402.20367	199.7
[M]-	402.20477	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.21150

199.8

[M+Na]+

425.19344

201.8

[M-H]-

401.19694

200.9

[M+NH4]+

420.23804

210.1

[M+K]+

441.16738

196.3

[M+H-H2O]+

385.20148

192.5

[M+HCOO]-

447.20242

214.3

[M+CH3COO]-

461.21807

214.4

[M+Na-2H]-

423.17889

193.5

[M]+

402.20367

199.7

[M]-

402.20477

199.7

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

Fenprostalene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe