CID 170583275

N-[(2s,3r)-1,3-dihydroxyoctadecan-2-yl]-36-hydroxyhexatriacontanamide

Structural Information

Molecular Formula
C54H109NO4
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)O
InChI
InChI=1S/C54H109NO4/c1-2-3-4-5-6-7-8-30-33-36-39-42-45-48-53(58)52(51-57)55-54(59)49-46-43-40-37-34-31-28-26-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-27-29-32-35-38-41-44-47-50-56/h52-53,56-58H,2-51H2,1H3,(H,55,59)/t52-,53+/m0/s1
InChIKey
FMCQPGHMQQBHKJ-SSGPOVAZSA-N
Compound name
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-36-hydroxyhexatriacontanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

835.83563 Da
Monoisotopic Mass

22.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.84291 319.5
[M+Na]+ 858.82485 319.8
[M-H]- 834.82835 298.5
[M+NH4]+ 853.86945 314.5
[M+K]+ 874.79879 328.5
[M+H-H2O]+ 818.83289 314.1
[M+HCOO]- 880.83383 308.1
[M+CH3COO]- 894.84948 308.6
[M+Na-2H]- 856.81030 293.6
[M]+ 835.83508 314.3
[M]- 835.83618 314.3
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.