CID 165368747

Chebi:193567

Structural Information

Molecular Formula
C92H186O16P2
SMILES
C[C@@H]1CCC[C@@H](CCCC(CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCO[C@@H](COCC[C@@H](CCC[C@@H](CCC[C@@H](CCCC(CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCO[C@@H](COCC[C@@H](CCC1)C)COP(=O)(O)OC[C@@H](CO)O)C)C)C)C)C)C)C)C)COP(=O)(O)OC[C@@H](CO)O)C)C)C)C)C)C
InChI
InChI=1S/C92H186O16P2/c1-73-29-17-33-77(5)41-25-49-85(13)57-61-101-69-91(71-107-109(97,98)105-67-89(95)65-93)103-63-59-87(15)52-28-44-80(8)36-20-32-76(4)40-24-48-84(12)56-54-82(10)46-22-38-74(2)30-18-34-78(6)42-26-50-86(14)58-62-102-70-92(72-108-110(99,100)106-68-90(96)66-94)104-64-60-88(16)51-27-43-79(7)35-19-31-75(3)39-23-47-83(11)55-53-81(9)45-21-37-73/h73-96H,17-72H2,1-16H3,(H,97,98)(H,99,100)/t73-,74-,75-,76-,77+,78+,79+,80+,81?,82?,83?,84?,85+,86+,87+,88+,89+,90+,91-,92-/m0/s1
InChIKey
RJWLQKJWQDVESQ-LEWNNOATSA-N
Compound name
[(2S,7R,11R,15S,26S,30R,34R,38S,43R,47R,51S,62S,66R,70R)-38-[[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxymethyl]-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methyl [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1609.3217 Da
Monoisotopic Mass

30.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1610.3290 397.0
[M+Na]+ 1632.3109 398.6
[M-H]- 1608.3144 397.1
[M+NH4]+ 1627.3555 394.4
[M+K]+ 1648.2849 377.2
[M+H-H2O]+ 1592.3190 355.0
[M+HCOO]- 1654.3199 392.8
[M+CH3COO]- 1668.3356 392.6
[M+Na-2H]- 1630.2964 416.8
[M]+ 1609.3212 396.3
[M]- 1609.3222 396.3
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.