CID 90658726

[(2s)-2,3-bis[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl] [(1s,2r,3s,4s,5r,6r)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate

Structural Information

Molecular Formula
C49H84O14P2
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C
InChI
InChI=1S/C49H84O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h17-18,21-22,25-26,29-30,43-53H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H,57,58)(H2,54,55,56)/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-,44-,45-,46+,47+,48+,49-/m0/s1
InChIKey
MVYILDHASNXKNO-IAPFVRBOSA-N
Compound name
[(2S)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

958.5336 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.54088 307.3
[M+Na]+ 981.52282 304.2
[M-H]- 957.52632 311.2
[M+NH4]+ 976.56742 317.5
[M+K]+ 997.49676 311.1
[M+H-H2O]+ 941.53086 287.0
[M+HCOO]- 1003.5318 293.0
[M+CH3COO]- 1017.5475 313.6
[M+Na-2H]- 979.50827 281.7
[M]+ 958.53305 309.3
[M]- 958.53415 309.3
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.