CID 493880

Neu5ac3.beta.oh-dspe

Structural Information

Molecular Formula
C54H103N2O18P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCNCCO[C@@]1([C@H]([C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)O)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C54H103N2O18P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-46(60)69-41-44(73-47(61)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)42-72-75(67,68)71-39-37-55-36-38-70-54(53(65)66)52(64)50(63)48(56-43(3)58)51(74-54)49(62)45(59)40-57/h44-45,48-52,55,57,59,62-64H,4-42H2,1-3H3,(H,56,58)(H,65,66)(H,67,68)/t44-,45+,48+,49+,50+,51+,52-,54+/m0/s1
InChIKey
SCVAJBBNAPDGDU-YGHKLITDSA-N
Compound name
(2R,3S,4R,5R,6R)-5-acetamido-2-[2-[2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]ethoxy]-3,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1098.6943 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1099.7016 312.3
[M+Na]+ 1121.6835 310.5
[M-H]- 1097.6870 312.9
[M+NH4]+ 1116.7281 311.7
[M+K]+ 1137.6575 300.8
[M+H-H2O]+ 1081.6916 295.7
[M+HCOO]- 1143.6925 312.0
[M+CH3COO]- 1157.7082 339.2
[M+Na-2H]- 1119.6690 340.8
[M]+ 1098.6938 316.2
[M]- 1098.6948 316.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.