CID 171118636

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

Structural Information

Molecular Formula
C47H95N2O13P
SMILES
CCCCCCCCCCCCCCCCCCCC[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/C47H95N2O13P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-40(51)46(56)49-38(42(52)39(50)31-28-25-22-20-19-21-24-27-30-37(2)3)35-59-47-45(55)44(54)43(53)41(62-47)36-61-63(57,58)60-34-33-48/h37-45,47,50-55H,4-36,48H2,1-3H3,(H,49,56)(H,57,58)/t38-,39+,40+,41+,42-,43+,44-,45+,47+/m0/s1
InChIKey
CIJZNFNRZIHWGQ-RYLBTJLRSA-N
Compound name
2-aminoethyl [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]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

926.65717 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.66445 304.0
[M+Na]+ 949.64639 300.8
[M-H]- 925.64989 301.0
[M+NH4]+ 944.69099 302.9
[M+K]+ 965.62033 305.7
[M+H-H2O]+ 909.65443 290.4
[M+HCOO]- 971.65537 289.6
[M+CH3COO]- 985.67102 317.1
[M+Na-2H]- 947.63184 323.9
[M]+ 926.65662 298.0
[M]- 926.65772 298.0
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.