CID 171119536

Cer(t18:0/29:0(29oh))

Structural Information

Molecular Formula
C47H95NO5
SMILES
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCO)O)O
InChI
InChI=1S/C47H95NO5/c1-2-3-4-5-6-7-8-25-28-31-34-37-40-45(51)47(53)44(43-50)48-46(52)41-38-35-32-29-26-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-27-30-33-36-39-42-49/h44-45,47,49-51,53H,2-43H2,1H3,(H,48,52)/t44-,45+,47-/m0/s1
InChIKey
ZSAOLSUUNQVMFI-BOPYQAQKSA-N
Compound name
29-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]nonacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

753.721 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.72828 298.2
[M+Na]+ 776.71022 298.5
[M-H]- 752.71372 281.4
[M+NH4]+ 771.75482 293.2
[M+K]+ 792.68416 304.8
[M+H-H2O]+ 736.71826 292.9
[M+HCOO]- 798.71920 285.1
[M+CH3COO]- 812.73485 290.7
[M+Na-2H]- 774.69567 274.4
[M]+ 753.72045 291.7
[M]- 753.72155 291.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.