CID 476629

5-(4-{[14-((1r)-1,5-dimethylhexyl)(2s,5s,14r,15r)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-8-en-5-yloxy](hydroxyphosphoryl)oxy}-1-(3-carboxy-5-chloro-4-hydroxyphenyl)but-1-enyl)-3-chloro-2-hydroxybenzoic acid

Structural Information

Molecular Formula
C45H59Cl2O10P
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C[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/C45H59Cl2O10P/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/h10-12,20-23,25-26,29-30,32,35-37,48-49H,6-9,13-19,24H2,1-5H3,(H,50,51)(H,52,53)(H,54,55)/t26-,29+,30+,32+,35-,36+,37+,44+,45-/m1/s1
InChIKey
UTEVTFHHANCHTB-PXIIVNOJSA-N
Compound name
5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-4-[[(3S,5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-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

860.32227 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.32955 251.3
[M+Na]+ 883.31149 259.6
[M-H]- 859.31499 255.3
[M+NH4]+ 878.35609 255.5
[M+K]+ 899.28543 248.6
[M+H-H2O]+ 843.31953 235.0
[M+HCOO]- 905.32047 257.1
[M+CH3COO]- 919.33612 299.7
[M+Na-2H]- 881.29694 273.0
[M]+ 860.32172 270.2
[M]- 860.32282 270.2
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.