PubChemLite - 68324-95-8 (C20H32O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h3-4,10-11,14,16-19,21,23-24H,2,5-9,12-13H2,1H3,(H,25,26)/b4-3-,11-10+/t14-,16+,17+,18+,19-/m0/s1

InChIKey

HFKNJQYMAGMXTR-CAPHXMBKSA-N

Compound name

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]-6-oxoheptanoic 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]+	369.22716	192.8
[M+Na]+	391.20910	194.2
[M-H]-	367.21260	189.1
[M+NH4]+	386.25370	203.9
[M+K]+	407.18304	189.4
[M+H-H2O]+	351.21714	187.1
[M+HCOO]-	413.21808	204.3
[M+CH3COO]-	427.23373	209.6
[M+Na-2H]-	389.19455	184.1
[M]+	368.21933	191.8
[M]-	368.22043	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.22716

192.8

[M+Na]+

391.20910

194.2

[M-H]-

367.21260

189.1

[M+NH4]+

386.25370

203.9

[M+K]+

407.18304

189.4

[M+H-H2O]+

351.21714

187.1

[M+HCOO]-

413.21808

204.3

[M+CH3COO]-

427.23373

209.6

[M+Na-2H]-

389.19455

184.1

[M]+

368.21933

191.8

[M]-

368.22043

191.8

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

68324-95-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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