CID 46931180

Ins-1-p-cer(d18:0/24:0)(1-)

Structural Information

Molecular Formula
C48H96NO11P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C48H96NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(51)49-40(41(50)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-59-61(57,58)60-48-46(55)44(53)43(52)45(54)47(48)56/h40-41,43-48,50,52-56H,3-39H2,1-2H3,(H,49,51)(H,57,58)/t40-,41+,43?,44-,45+,46+,47+,48?/m0/s1
InChIKey
SJUUDDANVVUTJD-PAIPPEEBSA-N
Compound name
[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

893.6721 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.67938 308.8
[M+Na]+ 916.66132 302.1
[M-H]- 892.66482 297.7
[M+NH4]+ 911.70592 302.8
[M+K]+ 932.63526 307.8
[M+H-H2O]+ 876.66936 292.0
[M+HCOO]- 938.67030 300.5
[M+CH3COO]- 952.68595 309.2
[M+Na-2H]- 914.64677 278.7
[M]+ 893.67155 301.5
[M]- 893.67265 301.5
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.