CID 5283577

6063-36-1

Structural Information

Molecular Formula
C42H85NO3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C42H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-41,44-45H,3-39H2,1-2H3,(H,43,46)/t40-,41+/m0/s1
InChIKey
BPLYVSYSBPLDOA-WVILEFPPSA-N
Compound name
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

149
Patents

651.65295 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.66023 282.3
[M+Na]+ 674.64217 286.0
[M-H]- 650.64567 265.4
[M+NH4]+ 669.68677 278.8
[M+K]+ 690.61611 289.7
[M+H-H2O]+ 634.65021 278.9
[M+HCOO]- 696.65115 276.8
[M+CH3COO]- 710.66680 278.1
[M+Na-2H]- 672.62762 261.8
[M]+ 651.65240 277.6
[M]- 651.65350 277.6
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

patents stripe