PubChemLite - 4-[2-hydroxy-14-[5-[(z)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2h-furan-5-one (C35H62O7)

Structural Information

Molecular Formula

SMILES

CCCCC(C(C/C=C\CCC(C1CCC(O1)CCCCCCCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O

InChI

InChI=1S/C35H62O7/c1-3-4-20-31(37)32(38)21-16-13-17-22-33(39)34-24-23-30(42-34)19-15-12-10-8-6-5-7-9-11-14-18-29(36)26-28-25-27(2)41-35(28)40/h13,16,25,27,29-34,36-39H,3-12,14-15,17-24,26H2,1-2H3/b16-13-

InChIKey

DMJPRIIHIZGOBN-SSZFMOIBSA-N

Compound name

4-[2-hydroxy-14-[5-[(Z)-1,7,8-trihydroxydodec-4-enyl]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]+	595.45678	262.3
[M+Na]+	617.43872	255.9
[M-H]-	593.44222	260.6
[M+NH4]+	612.48332	262.7
[M+K]+	633.41266	252.3
[M+H-H2O]+	577.44676	255.0
[M+HCOO]-	639.44770	266.3
[M+CH3COO]-	653.46335	254.6
[M+Na-2H]-	615.42417	246.5
[M]+	594.44895	266.8
[M]-	594.45005	266.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.45678

262.3

[M+Na]+

617.43872

255.9

[M-H]-

593.44222

260.6

[M+NH4]+

612.48332

262.7

[M+K]+

633.41266

252.3

[M+H-H2O]+

577.44676

255.0

[M+HCOO]-

639.44770

266.3

[M+CH3COO]-

653.46335

254.6

[M+Na-2H]-

615.42417

246.5

[M]+

594.44895

266.8

[M]-

594.45005

266.8

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-[(z)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2h-furan-5-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe