PubChemLite - N-(2-hydroxydocosanoyl)-sphinganine (C40H81NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O)O

InChI

InChI=1S/C40H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-39(44)40(45)41-37(36-42)38(43)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h37-39,42-44H,3-36H2,1-2H3,(H,41,45)/t37-,38+,39?/m0/s1

InChIKey

NNLQQNODNROHPW-BFNXHEPRSA-N

Compound name

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxydocosanamide

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]+	640.62388	276.0
[M+Na]+	662.60582	278.7
[M+NH4]+	657.65042	276.1
[M+K]+	678.57976	277.8
[M-H]-	638.60932	262.9
[M+Na-2H]-	660.59127	273.9
[M]+	639.61605	272.7
[M]-	639.61715	272.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.62388

276.0

[M+Na]+

662.60582

278.7

[M+NH4]+

657.65042

276.1

[M+K]+

678.57976

277.8

[M-H]-

638.60932

262.9

[M+Na-2H]-

660.59127

273.9

[M]+

639.61605

272.7

[M]-

639.61715

272.7

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

N-(2-hydroxydocosanoyl)-sphinganine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe