CID 162801348

[(2r)-1-hexadecanoyloxy-3-[hydroxy-[(1s,5r)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadeca-9,12-dienoate

Structural Information

Molecular Formula
C43H80O16P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCC=CCC=CCCCCC
InChI
InChI=1S/C43H80O16P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)57-35(33-55-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h11,13,17-18,35,38-43,46-49H,3-10,12,14-16,19-34H2,1-2H3,(H,53,54)(H2,50,51,52)/t35-,38?,39?,40?,41?,42-,43+/m1/s1
InChIKey
GGTCSXOVHHAZTG-CILQWCOCSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

914.4922 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.49948 312.9
[M+Na]+ 937.48142 304.3
[M-H]- 913.48492 308.7
[M+NH4]+ 932.52602 314.2
[M+K]+ 953.45536 307.2
[M+H-H2O]+ 897.48946 289.3
[M+HCOO]- 959.49040 311.2
[M+CH3COO]- 973.50605 303.2
[M+Na-2H]- 935.46687 281.8
[M]+ 914.49165 313.1
[M]- 914.49275 313.1
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.