Delprostenate (C23H29ClO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H29ClO6/c1-29-23(28)10-5-3-2-4-9-19-20(22(27)14-21(19)26)12-11-17(25)15-30-18-8-6-7-16(24)13-18/h2,4-8,10-13,17,19-22,25-27H,3,9,14-15H2,1H3/b4-2-,10-5+,12-11+/t17-,19-,20-,21+,22-/m1/s1

InChIKey

FNAMRDZHKYQEBA-YDQNNXAVSA-N

Compound name

methyl (2E,5Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hepta-2,5-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]+	437.172526	205.2
[M+Na]+	459.154468	209.1
[M-H]-	435.157974	206.9
[M+NH4]+	454.199073	215.5
[M+K]+	475.128408	201.9
[M+H-H2O]+	419.162510	199.2
[M+HCOO]-	481.163451	215.5
[M+CH3COO]-	495.179101	219.2
[M+Na-2H]-	457.139916	198.1
[M]+	436.16470142	207.9
[M]-	436.16579858	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.172526

205.2

[M+Na]+

459.154468

209.1

[M-H]-

435.157974

206.9

[M+NH4]+

454.199073

215.5

[M+K]+

475.128408

201.9

[M+H-H2O]+

419.162510

199.2

[M+HCOO]-

481.163451

215.5

[M+CH3COO]-

495.179101

219.2

[M+Na-2H]-

457.139916

198.1

[M]+

436.16470142

207.9

[M]-

436.16579858

207.9

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

Delprostenate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe