CID 171118634

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

Structural Information

Molecular Formula
C50H101N2O13P
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)OCCNC)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O
InChI
InChI=1S/C50H101N2O13P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-43(54)49(59)52-41(45(55)42(53)34-31-28-25-23-22-24-27-30-33-40(2)3)38-62-50-48(58)47(57)46(56)44(65-50)39-64-66(60,61)63-37-36-51-4/h40-48,50-51,53-58H,5-39H2,1-4H3,(H,52,59)(H,60,61)/t41-,42+,43+,44+,45-,46+,47-,48+,50+/m0/s1
InChIKey
KJAYCAQYDDQPNZ-ZCGYGTKQSA-N
Compound name
[(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 2-(methylamino)ethyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

968.7041 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.71138 317.9
[M+Na]+ 991.69332 314.3
[M-H]- 967.69682 314.2
[M+NH4]+ 986.73792 317.9
[M+K]+ 1007.6673 320.7
[M+H-H2O]+ 951.70136 304.5
[M+HCOO]- 1013.7023 303.0
[M+CH3COO]- 1027.7180 324.4
[M+Na-2H]- 989.67877 289.5
[M]+ 968.70355 313.5
[M]- 968.70465 313.5
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.