CID 493882

Neu5ac3.alpha.f-dspe

Structural Information

Molecular Formula
C54H102FN2O17P
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)F)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C54H102FN2O17P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-46(61)69-41-44(73-47(62)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)42-72-75(67,68)71-39-37-56-36-38-70-54(53(65)66)52(55)50(64)48(57-43(3)59)51(74-54)49(63)45(60)40-58/h44-45,48-52,56,58,60,63-64H,4-42H2,1-3H3,(H,57,59)(H,65,66)(H,67,68)/t44-,45+,48+,49+,50+,51+,52+,54+/m0/s1
InChIKey
RAJMPTQEXNTOST-SZYVROGVSA-N
Compound name
(2S,3R,4R,5R,6R)-5-acetamido-2-[2-[2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]ethoxy]-3-fluoro-4-hydroxy-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

1100.6901 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1101.6974 315.3
[M+Na]+ 1123.6793 314.0
[M-H]- 1099.6828 346.2
[M+NH4]+ 1118.7239 352.5
[M+K]+ 1139.6533 303.4
[M+H-H2O]+ 1083.6874 298.6
[M+HCOO]- 1145.6883 328.0
[M+CH3COO]- 1159.7040 341.0
[M+Na-2H]- 1121.6648 343.8
[M]+ 1100.6896 320.8
[M]- 1100.6906 320.8
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.