PubChemLite - Mololipids (C45H78Br2N2O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)NCCCOC1=C(C=C(C=C1Br)CCNC(=O)CCCCCCCCCCCCC(C)C)Br

InChI

InChI=1S/C45H78Br2N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-31-43(50)48-34-29-36-52-45-41(46)37-40(38-42(45)47)33-35-49-44(51)32-28-25-22-19-16-15-17-20-23-26-30-39(2)3/h11-12,37-39H,4-10,13-36H2,1-3H3,(H,48,50)(H,49,51)/b12-11-

InChIKey

QHMDWWXUONAYLL-QXMHVHEDSA-N

Compound name

(Z)-N-[3-[2,6-dibromo-4-[2-(14-methylpentadecanoylamino)ethyl]phenoxy]propyl]octadec-9-enamide

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]+	853.44518	326.1
[M+Na]+	875.42712	333.6
[M-H]-	851.43062	318.0
[M+NH4]+	870.47172	328.2
[M+K]+	891.40106	334.4
[M+H-H2O]+	835.43516	325.1
[M+HCOO]-	897.43610	327.5
[M+CH3COO]-	911.45175	290.7
[M+Na-2H]-	873.41257	310.6
[M]+	852.43735	320.1
[M]-	852.43845	320.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

853.44518

326.1

[M+Na]+

875.42712

333.6

[M-H]-

851.43062

318.0

[M+NH4]+

870.47172

328.2

[M+K]+

891.40106

334.4

[M+H-H2O]+

835.43516

325.1

[M+HCOO]-

897.43610

327.5

[M+CH3COO]-

911.45175

290.7

[M+Na-2H]-

873.41257

310.6

[M]+

852.43735

320.1

[M]-

852.43845

320.1

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

Mololipids

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe