PubChemLite - 4-[13-[5-(1,3-dihydroxytridecyl)oxolan-2-yl]-6,13-dihydroxy-10-oxotridecyl]-2-methyl-2h-furan-5-one (C35H62O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(CC(C1CCC(O1)C(CCC(=O)CCCC(CCCCCC2=CC(OC2=O)C)O)O)O)O

InChI

InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-12-17-30(38)25-32(40)34-23-22-33(43-34)31(39)21-20-29(37)19-14-18-28(36)16-13-10-11-15-27-24-26(2)42-35(27)41/h24,26,28,30-34,36,38-40H,3-23,25H2,1-2H3

InChIKey

MLGJWMBFVBVZQY-UHFFFAOYSA-N

Compound name

4-[13-[5-(1,3-dihydroxytridecyl)oxolan-2-yl]-6,13-dihydroxy-10-oxotridecyl]-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]+	611.45174	264.0
[M+Na]+	633.43368	257.0
[M-H]-	609.43718	262.4
[M+NH4]+	628.47828	248.9
[M+K]+	649.40762	254.9
[M+H-H2O]+	593.44172	256.9
[M+HCOO]-	655.44266	254.0
[M+CH3COO]-	669.45831	258.1
[M+Na-2H]-	631.41913	247.6
[M]+	610.44391	269.4
[M]-	610.44501	269.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.45174

264.0

[M+Na]+

633.43368

257.0

[M-H]-

609.43718

262.4

[M+NH4]+

628.47828

248.9

[M+K]+

649.40762

254.9

[M+H-H2O]+

593.44172

256.9

[M+HCOO]-

655.44266

254.0

[M+CH3COO]-

669.45831

258.1

[M+Na-2H]-

631.41913

247.6

[M]+

610.44391

269.4

[M]-

610.44501

269.4

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

4-[13-[5-(1,3-dihydroxytridecyl)oxolan-2-yl]-6,13-dihydroxy-10-oxotridecyl]-2-methyl-2h-furan-5-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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