CID 171118633

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

Structural Information

Molecular Formula
C49H99N2O13P
SMILES
CCCCCCCCCCCCCCCCCCCCC[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/C49H99N2O13P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-42(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)62-36-35-50-4/h39-47,49-50,52-57H,5-38H2,1-4H3,(H,51,58)(H,59,60)/t40-,41+,42+,43+,44-,45+,46-,47+,49+/m0/s1
InChIKey
VUIJIBPWQZHZHS-AEUDKYRBSA-N
Compound name
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytricosanoyl]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

954.6885 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.69578 315.0
[M+Na]+ 977.67772 311.6
[M-H]- 953.68122 311.7
[M+NH4]+ 972.72232 315.0
[M+K]+ 993.65166 317.6
[M+H-H2O]+ 937.68576 301.7
[M+HCOO]- 999.68670 300.5
[M+CH3COO]- 1013.7024 322.0
[M+Na-2H]- 975.66317 286.9
[M]+ 954.68795 310.4
[M]- 954.68905 310.4
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.