PubChemLite - 2,3,5-trihydroxy-4-[(2z,6e,10e,12e)-15-hydroxy-2,4,6,8,10,12,14,16-octamethyl-5,9-dioxo-hexacosa-2,6,10,12-tetraenoyl]oxy-pentanoic acid (C39H64O10)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(C)C(C(C)/C=C(\C)/C=C(\C)/C(=O)C(C)/C=C(\C)/C(=O)C(C)/C=C(/C)\C(=O)OC(CO)C(C(C(=O)O)O)O)O

InChI

InChI=1S/C39H64O10/c1-10-11-12-13-14-15-16-17-18-25(3)33(41)26(4)19-24(2)20-27(5)34(42)28(6)21-29(7)35(43)30(8)22-31(9)39(48)49-32(23-40)36(44)37(45)38(46)47/h19-22,25-26,28,30,32-33,36-37,40-41,44-45H,10-18,23H2,1-9H3,(H,46,47)/b24-19+,27-20+,29-21+,31-22-

InChIKey

QZLNOITWLYIZMA-KDVZZIKESA-N

Compound name

2,3,5-trihydroxy-4-[(2Z,6E,10E,12E)-15-hydroxy-2,4,6,8,10,12,14,16-octamethyl-5,9-dioxohexacosa-2,6,10,12-tetraenoyl]oxypentanoic 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]+	693.45723	251.5
[M+Na]+	715.43917	257.8
[M-H]-	691.44267	259.3
[M+NH4]+	710.48377	269.2
[M+K]+	731.41311	265.6
[M+H-H2O]+	675.44721	254.4
[M+HCOO]-	737.44815	219.9
[M+CH3COO]-	751.46380	274.2
[M+Na-2H]-	713.42462	241.3
[M]+	692.44940	250.8
[M]-	692.45050	250.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

693.45723

251.5

[M+Na]+

715.43917

257.8

[M-H]-

691.44267

259.3

[M+NH4]+

710.48377

269.2

[M+K]+

731.41311

265.6

[M+H-H2O]+

675.44721

254.4

[M+HCOO]-

737.44815

219.9

[M+CH3COO]-

751.46380

274.2

[M+Na-2H]-

713.42462

241.3

[M]+

692.44940

250.8

[M]-

692.45050

250.8

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

2,3,5-trihydroxy-4-[(2z,6e,10e,12e)-15-hydroxy-2,4,6,8,10,12,14,16-octamethyl-5,9-dioxo-hexacosa-2,6,10,12-tetraenoyl]oxy-pentanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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