CID 396480

5-[1-(3-carboxy-5-chloro-4-hydroxy-phenyl)-4-[[(3s,5s,8r,9s,10s,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]amino]-4-oxo-but-1-enyl]-3-chloro-2-hydroxy-benzoic acid

Structural Information

Molecular Formula
C45H59Cl2NO7
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)NC(=O)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/C45H59Cl2NO7/c1-24(2)7-6-8-25(3)34-12-13-35-31-10-9-28-23-29(15-17-44(28,4)36(31)16-18-45(34,35)5)48-39(49)14-11-30(26-19-32(42(52)53)40(50)37(46)21-26)27-20-33(43(54)55)41(51)38(47)22-27/h11,19-22,24-25,28-29,31,34-36,50-51H,6-10,12-18,23H2,1-5H3,(H,48,49)(H,52,53)(H,54,55)/t25-,28+,29+,31+,34-,35+,36+,44+,45-/m1/s1
InChIKey
HKDLJIPTMAJYTM-ZZVXJDMMSA-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]amino]-4-oxobut-1-enyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

795.3669 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.37418 276.5
[M+Na]+ 818.35612 273.6
[M-H]- 794.35962 278.5
[M+NH4]+ 813.40072 277.8
[M+K]+ 834.33006 269.2
[M+H-H2O]+ 778.36416 272.3
[M+HCOO]- 840.36510 262.1
[M+CH3COO]- 854.38075 294.7
[M+Na-2H]- 816.34157 262.1
[M]+ 795.36635 275.2
[M]- 795.36745 275.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.