PubChemLite - 20-f4-neurop (C22H34O5)

Structural Information

Molecular Formula

SMILES

CCC(/C=C/C1C(CC(C1C/C=C\C/C=C\C/C=C\CCC(=O)O)O)O)O

InChI

InChI=1S/C22H34O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+

InChIKey

CJWASNYUTHNACM-KBUBQVDUSA-N

Compound name

(4Z,7Z,10Z)-12-[3,5-dihydroxy-2-[(E)-3-hydroxypent-1-enyl]cyclopentyl]dodeca-4,7,10-trienoic acid

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]+	379.24791	198.3
[M+Na]+	401.22985	199.7
[M-H]-	377.23335	194.3
[M+NH4]+	396.27445	209.3
[M+K]+	417.20379	192.6
[M+H-H2O]+	361.23789	192.4
[M+HCOO]-	423.23883	210.1
[M+CH3COO]-	437.25448	210.3
[M+Na-2H]-	399.21530	189.6
[M]+	378.24008	196.4
[M]-	378.24118	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.24791

198.3

[M+Na]+

401.22985

199.7

[M-H]-

377.23335

194.3

[M+NH4]+

396.27445

209.3

[M+K]+

417.20379

192.6

[M+H-H2O]+

361.23789

192.4

[M+HCOO]-

423.23883

210.1

[M+CH3COO]-

437.25448

210.3

[M+Na-2H]-

399.21530

189.6

[M]+

378.24008

196.4

[M]-

378.24118

196.4

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

20-f4-neurop

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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