CID 493879

Neu5ac-dspe

Structural Information

Molecular Formula
C54H103N2O17P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCNCCO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C54H103N2O17P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-48(61)68-42-45(72-49(62)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)43-71-74(66,67)70-39-37-55-36-38-69-54(53(64)65)40-46(59)50(56-44(3)58)52(73-54)51(63)47(60)41-57/h45-47,50-52,55,57,59-60,63H,4-43H2,1-3H3,(H,56,58)(H,64,65)(H,66,67)/t45-,46-,47+,50+,51+,52+,54+/m0/s1
InChIKey
HZIAAHRBDXMKBC-ZVKFUEQJSA-N
Compound name
(2R,4S,5R,6R)-5-acetamido-2-[2-[2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]ethoxy]-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

1082.6995 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1083.7068 311.2
[M+Na]+ 1105.6887 338.6
[M-H]- 1081.6922 342.7
[M+NH4]+ 1100.7333 349.1
[M+K]+ 1121.6627 299.5
[M+H-H2O]+ 1065.6968 294.1
[M+HCOO]- 1127.6977 325.0
[M+CH3COO]- 1141.7134 337.6
[M+Na-2H]- 1103.6742 339.2
[M]+ 1082.6990 316.4
[M]- 1082.7000 316.4
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.