CID 164516938

2342575-23-7

Structural Information

Molecular Formula
C28H55O12P
SMILES
[2H][C@@](C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCCCC)(C([2H])([2H])OP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O
InChI
InChI=1S/C28H55O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(30)38-19-21(29)20-39-41(36,37)40-28-26(34)24(32)23(31)25(33)27(28)35/h21,23-29,31-35H,2-20H2,1H3,(H,36,37)/t21-,23?,24-,25+,26-,27-,28?/m1/s1/i19D2,20D2,21D
InChIKey
DKQHHQKSUPFNHU-TWYNXSANSA-N
Compound name
[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] nonadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.3745 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.38178 232.1
[M+Na]+ 642.36372 225.2
[M-H]- 618.36722 228.2
[M+NH4]+ 637.40832 227.3
[M+K]+ 658.33766 225.9
[M+H-H2O]+ 602.37176 212.5
[M+HCOO]- 664.37270 241.5
[M+CH3COO]- 678.38835 253.0
[M+Na-2H]- 640.34917 209.8
[M]+ 619.37395 230.4
[M]- 619.37505 230.4
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.