CID 482757

(5-alpha)-3-beta-[4,4-di(3'-ammoniumcarboxy-5'-chloro-4'-hydroxy)phenyl-1-butene-3-yl] cholestane

Structural Information

Molecular Formula
C44H58Cl2O6
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)CC=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/C44H58Cl2O6/c1-24(2)7-6-8-25(3)34-13-14-35-31-12-10-29-19-26(15-17-43(29,4)36(31)16-18-44(34,35)5)9-11-30(27-20-32(41(49)50)39(47)37(45)22-27)28-21-33(42(51)52)40(48)38(46)23-28/h11,20-26,29,31,34-36,47-48H,6-10,12-19H2,1-5H3,(H,49,50)(H,51,52)/t25-,26+,29+,31+,34-,35+,36+,43+,44-/m1/s1
InChIKey
OFEYGSDTJPSNAV-YLGTVOJMSA-N
Compound name
5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-3-[(3R,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]prop-1-enyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

752.361 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.36828 273.2
[M+Na]+ 775.35022 271.9
[M-H]- 751.35372 275.5
[M+NH4]+ 770.39482 276.6
[M+K]+ 791.32416 265.4
[M+H-H2O]+ 735.35826 267.8
[M+HCOO]- 797.35920 258.4
[M+CH3COO]- 811.37485 284.6
[M+Na-2H]- 773.33567 257.7
[M]+ 752.36045 271.3
[M]- 752.36155 271.3
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.