PubChemLite - Diacyl ceramide (C60H117NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC(=O)CCCCCCCCCCC)[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC

InChI

InChI=1S/C60H117NO5/c1-5-9-13-17-21-25-27-29-30-32-34-38-40-44-48-52-58(62)61-56(55-65-59(63)53-49-45-41-35-23-19-15-11-7-3)57(66-60(64)54-50-46-42-36-24-20-16-12-8-4)51-47-43-39-37-33-31-28-26-22-18-14-10-6-2/h56-57H,5-55H2,1-4H3,(H,61,62)/t56-,57+/m0/s1

InChIKey

BPBZYIYNCZXPNH-JBQXKKLXSA-N

Compound name

[(2S,3R)-3-dodecanoyloxy-2-(octadecanoylamino)octadecyl] dodecanoate

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]+	932.90048	336.4
[M+Na]+	954.88242	340.6
[M-H]-	930.88592	319.9
[M+NH4]+	949.92702	343.1
[M+K]+	970.85636	351.5
[M+H-H2O]+	914.89046	335.6
[M+HCOO]-	976.89140	325.0
[M+CH3COO]-	990.90705	330.2
[M+Na-2H]-	952.86787	312.7
[M]+	931.89265	336.3
[M]-	931.89375	336.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

932.90048

336.4

[M+Na]+

954.88242

340.6

[M-H]-

930.88592

319.9

[M+NH4]+

949.92702

343.1

[M+K]+

970.85636

351.5

[M+H-H2O]+

914.89046

335.6

[M+HCOO]-

976.89140

325.0

[M+CH3COO]-

990.90705

330.2

[M+Na-2H]-

952.86787

312.7

[M]+

931.89265

336.3

[M]-

931.89375

336.3

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

Diacyl ceramide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe