PubChemLite - 4-[13-[5-(6-decyl-5-hydroxyoxan-2-yl)oxolan-2-yl]-2,13-dihydroxytridecyl]-2-methyl-2h-furan-5-one (C37H66O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC1C(CCC(O1)C2CCC(O2)C(CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O

InChI

InChI=1S/C37H66O7/c1-3-4-5-6-7-12-15-18-21-33-32(40)22-23-35(43-33)36-25-24-34(44-36)31(39)20-17-14-11-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3

InChIKey

MAHVNJPZHYFHHE-UHFFFAOYSA-N

Compound name

4-[13-[5-(6-decyl-5-hydroxyoxan-2-yl)oxolan-2-yl]-2,13-dihydroxytridecyl]-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]+	623.48811	267.6
[M+Na]+	645.47005	261.1
[M-H]-	621.47355	270.6
[M+NH4]+	640.51465	266.3
[M+K]+	661.44399	258.3
[M+H-H2O]+	605.47809	260.2
[M+HCOO]-	667.47903	270.2
[M+CH3COO]-	681.49468	262.4
[M+Na-2H]-	643.45550	252.2
[M]+	622.48028	271.3
[M]-	622.48138	271.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.48811

267.6

[M+Na]+

645.47005

261.1

[M-H]-

621.47355

270.6

[M+NH4]+

640.51465

266.3

[M+K]+

661.44399

258.3

[M+H-H2O]+

605.47809

260.2

[M+HCOO]-

667.47903

270.2

[M+CH3COO]-

681.49468

262.4

[M+Na-2H]-

643.45550

252.2

[M]+

622.48028

271.3

[M]-

622.48138

271.3

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

4-[13-[5-(6-decyl-5-hydroxyoxan-2-yl)oxolan-2-yl]-2,13-dihydroxytridecyl]-2-methyl-2h-furan-5-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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