CID 101749188

[3-hydroxy-15-methyl-2-(13-methyltetradecanoylamino)hexadecyl] [(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

Structural Information

Molecular Formula
C38H76NO11P
SMILES
CC(C)CCCCCCCCCCCC(C(COP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C38H76NO11P/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-32(41)31(39-34(42)26-22-18-14-10-6-8-12-16-20-24-30(3)4)28-48-51(46,47)50-38-37(45)36(44)35(43)33(27-40)49-38/h29-33,35-38,40-41,43-45H,5-28H2,1-4H3,(H,39,42)(H,46,47)/t31?,32?,33-,35-,36+,37+,38+/m1/s1
InChIKey
JTWSLNHGEHRXMP-YSJOKYIHSA-N
Compound name
[3-hydroxy-15-methyl-2-(13-methyltetradecanoylamino)hexadecyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

753.5156 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.52288 274.9
[M+Na]+ 776.50482 274.0
[M-H]- 752.50832 271.9
[M+NH4]+ 771.54942 275.3
[M+K]+ 792.47876 276.0
[M+H-H2O]+ 736.51286 263.9
[M+HCOO]- 798.51380 271.3
[M+CH3COO]- 812.52945 286.3
[M+Na-2H]- 774.49027 251.7
[M]+ 753.51505 269.2
[M]- 753.51615 269.2
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.