CID 46931181

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

Structural Information

Molecular Formula
C50H100NO11P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=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/C50H100NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(53)51-42(43(52)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)41-61-63(59,60)62-50-48(57)46(55)45(54)47(56)49(50)58/h42-43,45-50,52,54-58H,3-41H2,1-2H3,(H,51,53)(H,59,60)/t42-,43+,45?,46-,47+,48+,49+,50?/m0/s1
InChIKey
ORSGBBKDFSRJSQ-OAGHENCHSA-N
Compound name
[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl] [(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

921.7034 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.71068 314.7
[M+Na]+ 944.69262 307.6
[M-H]- 920.69612 302.8
[M+NH4]+ 939.73722 308.7
[M+K]+ 960.66656 314.2
[M+H-H2O]+ 904.70066 297.7
[M+HCOO]- 966.70160 305.6
[M+CH3COO]- 980.71725 314.1
[M+Na-2H]- 942.67807 283.9
[M]+ 921.70285 307.8
[M]- 921.70395 307.8
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.