PubChemLite - Rac-enprostil (C23H28O6)

Structural Information

Molecular Formula

SMILES

COC(=O)CCC=C=CC[C@@H]1[C@H]([C@@H](CC1=O)O)/C=C/[C@H](COC2=CC=CC=C2)O

InChI

InChI=1S/C23H28O6/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/h3-7,9-10,13-14,17,19-20,22,24,26H,8,11-12,15-16H2,1H3/b14-13+/t2?,17-,19-,20-,22-/m1/s1

InChIKey

PTOJVMZPWPAXER-VFJVYMGBSA-N

Compound name

None

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]+	401.19588	198.2
[M+Na]+	423.17782	201.0
[M-H]-	399.18132	200.8
[M+NH4]+	418.22242	209.2
[M+K]+	439.15176	195.7
[M+H-H2O]+	383.18586	190.8
[M+HCOO]-	445.18680	214.5
[M+CH3COO]-	459.20245	215.9
[M+Na-2H]-	421.16327	192.4
[M]+	400.18805	199.3
[M]-	400.18915	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.19588

198.2

[M+Na]+

423.17782

201.0

[M-H]-

399.18132

200.8

[M+NH4]+

418.22242

209.2

[M+K]+

439.15176

195.7

[M+H-H2O]+

383.18586

190.8

[M+HCOO]-

445.18680

214.5

[M+CH3COO]-

459.20245

215.9

[M+Na-2H]-

421.16327

192.4

[M]+

400.18805

199.3

[M]-

400.18915

199.3

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

Rac-enprostil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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