PubChemLite - Pge1-ea (C22H39NO5)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)NCCO)O)O

InChI

InChI=1S/C22H39NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h12-13,17-19,21,24-25,27H,2-11,14-16H2,1H3,(H,23,28)/b13-12+/t17-,18+,19+,21+/m0/s1

InChIKey

HLQFDRCTTQBTCE-RCDOCOITSA-N

Compound name

N-(2-hydroxyethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide

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]+	398.29012	203.0
[M+Na]+	420.27206	203.1
[M-H]-	396.27556	200.2
[M+NH4]+	415.31666	213.6
[M+K]+	436.24600	198.2
[M+H-H2O]+	380.28010	196.1
[M+HCOO]-	442.28104	217.0
[M+CH3COO]-	456.29669	220.6
[M+Na-2H]-	418.25751	195.3
[M]+	397.28229	203.7
[M]-	397.28339	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.29012

203.0

[M+Na]+

420.27206

203.1

[M-H]-

396.27556

200.2

[M+NH4]+

415.31666

213.6

[M+K]+

436.24600

198.2

[M+H-H2O]+

380.28010

196.1

[M+HCOO]-

442.28104

217.0

[M+CH3COO]-

456.29669

220.6

[M+Na-2H]-

418.25751

195.3

[M]+

397.28229

203.7

[M]-

397.28339

203.7

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

Pge1-ea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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