PubChemLite - Prostalene (C22H36O5)

Structural Information

Molecular Formula

SMILES

CCCCC[C@](C)(/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC=C=CCCC(=O)OC)O)O)O

InChI

InChI=1S/C22H36O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h7-8,13,15,17-20,23-24,26H,4-5,9-12,14,16H2,1-3H3/b15-13+/t6?,17-,18-,19+,20-,22-/m1/s1

InChIKey

GNIYHUSSKSFYBD-MFZPGRHISA-N

Compound name

methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-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]+	381.26358	198.5
[M+Na]+	403.24552	200.7
[M-H]-	379.24902	196.1
[M+NH4]+	398.29012	210.5
[M+K]+	419.21946	195.1
[M+H-H2O]+	363.25356	193.1
[M+HCOO]-	425.25450	211.1
[M+CH3COO]-	439.27015	212.8
[M+Na-2H]-	401.23097	192.7
[M]+	380.25575	199.4
[M]-	380.25685	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.26358

198.5

[M+Na]+

403.24552

200.7

[M-H]-

379.24902

196.1

[M+NH4]+

398.29012

210.5

[M+K]+

419.21946

195.1

[M+H-H2O]+

363.25356

193.1

[M+HCOO]-

425.25450

211.1

[M+CH3COO]-

439.27015

212.8

[M+Na-2H]-

401.23097

192.7

[M]+

380.25575

199.4

[M]-

380.25685

199.4

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

Prostalene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe