PubChemLite - 15-oleoylsolamin (C53H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCCCCCCCC2=CC(OC2=O)C)OC(=O)CCCCCCC/C=C/CCCCCCCC)O

InChI

InChI=1S/C53H96O6/c1-4-6-8-10-12-14-16-17-18-19-20-26-30-34-38-42-52(55)59-50(41-37-33-29-25-22-21-23-27-31-35-39-47-45-46(3)57-53(47)56)51-44-43-49(58-51)48(54)40-36-32-28-24-15-13-11-9-7-5-2/h17-18,45-46,48-51,54H,4-16,19-44H2,1-3H3/b18-17+

InChIKey

CYNQUXCKSVIOBA-ISLYRVAYSA-N

Compound name

[1-[5-(1-hydroxytridecyl)oxolan-2-yl]-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl] (E)-octadec-9-enoate

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]+	829.72798	301.5
[M+Na]+	851.70992	313.1
[M-H]-	827.71342	289.1
[M+NH4]+	846.75452	308.2
[M+K]+	867.68386	314.6
[M+H-H2O]+	811.71796	307.6
[M+HCOO]-	873.71890	314.8
[M+CH3COO]-	887.73455	304.8
[M+Na-2H]-	849.69537	281.4
[M]+	828.72015	304.4
[M]-	828.72125	304.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

829.72798

301.5

[M+Na]+

851.70992

313.1

[M-H]-

827.71342

289.1

[M+NH4]+

846.75452

308.2

[M+K]+

867.68386

314.6

[M+H-H2O]+

811.71796

307.6

[M+HCOO]-

873.71890

314.8

[M+CH3COO]-

887.73455

304.8

[M+Na-2H]-

849.69537

281.4

[M]+

828.72015

304.4

[M]-

828.72125

304.4

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

15-oleoylsolamin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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