CID 171118635

1-o-(6'-phosphoethanolaminy-beta-d-glucopyranosyl)-(n-(2r-hydroxy-tetracosanoyl)-4r-hydroxy-16-methyl-hexadecasphinganine)

Structural Information

Molecular Formula
C49H99N2O13P
SMILES
CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COP(=O)(O)OCCN)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O
InChI
InChI=1S/C49H99N2O13P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-42(53)48(58)51-40(44(54)41(52)33-30-27-24-22-21-23-26-29-32-39(2)3)37-61-49-47(57)46(56)45(55)43(64-49)38-63-65(59,60)62-36-35-50/h39-47,49,52-57H,4-38,50H2,1-3H3,(H,51,58)(H,59,60)/t40-,41+,42+,43+,44-,45+,46-,47+,49+/m0/s1
InChIKey
VHRCWGYGDWZLHC-AEUDKYRBSA-N
Compound name
2-aminoethyl [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

954.6885 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.69578 309.7
[M+Na]+ 977.67772 306.2
[M-H]- 953.68122 306.0
[M+NH4]+ 972.72232 308.7
[M+K]+ 993.65166 312.0
[M+H-H2O]+ 937.68576 296.0
[M+HCOO]- 999.68670 294.6
[M+CH3COO]- 1013.7024 321.9
[M+Na-2H]- 975.66317 329.8
[M]+ 954.68795 304.2
[M]- 954.68905 304.2
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.