CID 476628

4,4-(3',3''-dicarboxy-5'',5'''-dichloro-4'',4'''-dihydroxydiphenyl)-3-buten-1-yl 3-cholestanyl phosphate

Structural Information

Molecular Formula
C45H61Cl2O10P
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OP(=O)(O)OCCC=C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)C)C
InChI
InChI=1S/C45H61Cl2O10P/c1-25(2)8-6-9-26(3)35-13-14-36-32-12-11-29-24-30(15-17-44(29,4)37(32)16-18-45(35,36)5)57-58(54,55)56-19-7-10-31(27-20-33(42(50)51)40(48)38(46)22-27)28-21-34(43(52)53)41(49)39(47)23-28/h10,20-23,25-26,29-30,32,35-37,48-49H,6-9,11-19,24H2,1-5H3,(H,50,51)(H,52,53)(H,54,55)/t26-,29+,30+,32+,35-,36+,37+,44+,45-/m1/s1
InChIKey
BATHYLWGHILMGF-PXIIVNOJSA-N
Compound name
5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-4-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-hydroxyphosphoryl]oxybut-1-enyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

862.33795 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.34523 253.3
[M+Na]+ 885.32717 260.9
[M-H]- 861.33067 256.8
[M+NH4]+ 880.37177 257.1
[M+K]+ 901.30111 250.4
[M+H-H2O]+ 845.33521 236.9
[M+HCOO]- 907.33615 258.7
[M+CH3COO]- 921.35180 300.3
[M+Na-2H]- 883.31262 275.0
[M]+ 862.33740 270.7
[M]- 862.33850 270.7
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.