CID 145714778

N-(dotriacontanoyl)-sphinganine

Structural Information

Molecular Formula
C50H101NO3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C50H101NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-50(54)51-48(47-52)49(53)45-43-41-39-37-35-33-16-14-12-10-8-6-4-2/h48-49,52-53H,3-47H2,1-2H3,(H,51,54)/t48-,49+/m0/s1
InChIKey
ROUHJBDAUYRWPV-NXWRKTHKSA-N
Compound name
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]dotriacontanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

763.77814 Da
Monoisotopic Mass

22.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.78542 307.2
[M+Na]+ 786.76736 309.6
[M-H]- 762.77086 287.4
[M+NH4]+ 781.81196 303.7
[M+K]+ 802.74130 316.7
[M+H-H2O]+ 746.77540 303.1
[M+HCOO]- 808.77634 298.9
[M+CH3COO]- 822.79199 299.3
[M+Na-2H]- 784.75281 283.7
[M]+ 763.77759 302.7
[M]- 763.77869 302.7
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.