CID 138319213

N-(30-hydroxytriacontanoyl)-sphinganine

Structural Information

Molecular Formula
C48H97NO4
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)O
InChI
InChI=1S/C48H97NO4/c1-2-3-4-5-6-7-8-24-27-30-33-36-39-42-47(52)46(45-51)49-48(53)43-40-37-34-31-28-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-26-29-32-35-38-41-44-50/h46-47,50-52H,2-45H2,1H3,(H,49,53)/t46-,47+/m0/s1
InChIKey
ADYHEXFRPAZRDF-KBRGEABDSA-N
Compound name
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-30-hydroxytriacontanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

751.74176 Da
Monoisotopic Mass

19.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.74904 301.7
[M+Na]+ 774.73098 303.0
[M-H]- 750.73448 282.9
[M+NH4]+ 769.77558 296.7
[M+K]+ 790.70492 309.1
[M+H-H2O]+ 734.73902 296.8
[M+HCOO]- 796.73996 292.4
[M+CH3COO]- 810.75561 293.3
[M+Na-2H]- 772.71643 277.9
[M]+ 751.74121 296.1
[M]- 751.74231 296.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.