CID 515706

Sialylphospholipid

Structural Information

Molecular Formula
C49H90NO17P
SMILES
CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCCCCCCCO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@H]([C@H](C)CO)O)NC(=O)C)OC(=O)C)C(=O)O)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C49H90NO17P/c1-6-8-10-12-14-16-18-22-26-30-43(54)61-36-41(66-44(55)31-27-23-19-17-15-13-11-9-7-2)37-64-68(59,60)63-33-29-25-21-20-24-28-32-62-49(48(57)58)34-42(65-40(5)53)45(50-39(4)52)47(67-49)46(56)38(3)35-51/h38,41-42,45-47,51,56H,6-37H2,1-5H3,(H,50,52)(H,57,58)(H,59,60)/t38-,41?,42+,45-,46+,47-,49-/m1/s1
InChIKey
LBXYUZRXTOFDKM-DUPWHEAYSA-N
Compound name
(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[8-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxyoctoxy]-6-[(1S,2R)-1,3-dihydroxy-2-methylpropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

995.59467 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 996.60195 331.8
[M+Na]+ 1018.5839 331.8
[M-H]- 994.58739 336.2
[M+NH4]+ 1013.6285 346.8
[M+K]+ 1034.5578 337.0
[M+H-H2O]+ 978.59193 324.5
[M+HCOO]- 1040.5929 320.8
[M+CH3COO]- 1054.6085 323.6
[M+Na-2H]- 1016.5693 306.9
[M]+ 995.59412 338.0
[M]- 995.59522 338.0
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.