PubChemLite - 4-[2-hydroxy-14-[5-(1,4,5-trihydroxydodecyl)oxolan-2-yl]tetradecyl]-2-methyl-2h-furan-5-one (C35H64O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(C(CCC(C1CCC(O1)CCCCCCCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O

InChI

InChI=1S/C35H64O7/c1-3-4-5-12-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-14-11-9-7-6-8-10-13-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3

InChIKey

PSEVENSSBONHMB-UHFFFAOYSA-N

Compound name

4-[2-hydroxy-14-[5-(1,4,5-trihydroxydodecyl)oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one

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]+	597.47248	263.0
[M+Na]+	619.45442	256.3
[M-H]-	595.45792	261.3
[M+NH4]+	614.49902	263.4
[M+K]+	635.42836	253.3
[M+H-H2O]+	579.46246	255.6
[M+HCOO]-	641.46340	266.8
[M+CH3COO]-	655.47905	255.6
[M+Na-2H]-	617.43987	247.3
[M]+	596.46465	268.3
[M]-	596.46575	268.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.47248

263.0

[M+Na]+

619.45442

256.3

[M-H]-

595.45792

261.3

[M+NH4]+

614.49902

263.4

[M+K]+

635.42836

253.3

[M+H-H2O]+

579.46246

255.6

[M+HCOO]-

641.46340

266.8

[M+CH3COO]-

655.47905

255.6

[M+Na-2H]-

617.43987

247.3

[M]+

596.46465

268.3

[M]-

596.46575

268.3

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

4-[2-hydroxy-14-[5-(1,4,5-trihydroxydodecyl)oxolan-2-yl]tetradecyl]-2-methyl-2h-furan-5-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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