CID 56951732

Ins-1-p-cer(d18:0/2-oh-26:0)(1-)

Structural Information

Molecular Formula
C50H100NO12P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=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)O
InChI
InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(53)50(59)51-41(42(52)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)40-62-64(60,61)63-49-47(57)45(55)44(54)46(56)48(49)58/h41-49,52-58H,3-40H2,1-2H3,(H,51,59)(H,60,61)/t41-,42+,43-,44?,45-,46+,47+,48+,49?/m0/s1
InChIKey
XYCNASUKVOVNSX-QYKVVMPESA-N
Compound name
[(2S,3R)-3-hydroxy-2-[[(2S)-2-hydroxyhexacosanoyl]amino]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

937.6983 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 938.70558 315.5
[M+Na]+ 960.68752 307.4
[M-H]- 936.69102 305.0
[M+NH4]+ 955.73212 309.5
[M+K]+ 976.66146 314.4
[M+H-H2O]+ 920.69556 298.0
[M+HCOO]- 982.69650 302.1
[M+CH3COO]- 996.71215 314.8
[M+Na-2H]- 958.67297 284.4
[M]+ 937.69775 308.8
[M]- 937.69885 308.8
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.