PubChemLite - Muconin (C37H66O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(C1CCC(O1)C2CCCC(O2)C(CCCCCCCC(CC3=CC(OC3=O)C)O)O)O

InChI

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

InChIKey

AQGAHXFRKSQXSN-UHFFFAOYSA-N

Compound name

4-[2,10-dihydroxy-10-[6-[5-(1-hydroxytridecyl)oxolan-2-yl]oxan-2-yl]decyl]-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	268.0
[M+Na]+	645.47005	260.4
[M-H]-	621.47355	270.7
[M+NH4]+	640.51465	266.3
[M+K]+	661.44399	258.2
[M+H-H2O]+	605.47809	260.6
[M+HCOO]-	667.47903	269.7
[M+CH3COO]-	681.49468	261.9
[M+Na-2H]-	643.45550	252.0
[M]+	622.48028	270.7
[M]-	622.48138	270.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.48811

268.0

[M+Na]+

645.47005

260.4

[M-H]-

621.47355

270.7

[M+NH4]+

640.51465

266.3

[M+K]+

661.44399

258.2

[M+H-H2O]+

605.47809

260.6

[M+HCOO]-

667.47903

269.7

[M+CH3COO]-

681.49468

261.9

[M+Na-2H]-

643.45550

252.0

[M]+

622.48028

270.7

[M]-

622.48138

270.7

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

Muconin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe