CID 484153

(2s)-2-[[5-[1-[3-[[(1s)-1-benzyl-2-hydroxy-2-oxo-ethyl]carbamoyl]-5-chloro-4-hydroxy-phenyl]-4-[(3s,5s,8r,9s,10s,13r,14s,17r)-17-(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]but-1-enyl]-3-chloro-2-hydroxy-benzoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C63H78Cl2N2O8
SMILES
CC(C)CCCC(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)CCC=C(C5=CC(=C(C(=C5)Cl)O)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)O)C7=CC(=C(C(=C7)Cl)O)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)O)C)C
InChI
InChI=1S/C63H78Cl2N2O8/c1-37(2)14-12-15-38(3)49-24-25-50-46-23-22-44-30-41(26-28-62(44,4)51(46)27-29-63(49,50)5)20-13-21-45(42-33-47(56(68)52(64)35-42)58(70)66-54(60(72)73)31-39-16-8-6-9-17-39)43-34-48(57(69)53(65)36-43)59(71)67-55(61(74)75)32-40-18-10-7-11-19-40/h6-11,16-19,21,33-38,41,44,46,49-51,54-55,68-69H,12-15,20,22-32H2,1-5H3,(H,66,70)(H,67,71)(H,72,73)(H,74,75)/t38?,41-,44-,46-,49+,50-,51-,54-,55-,62-,63+/m0/s1
InChIKey
YDDMMNNHRLUIGS-SZDNBXFASA-N
Compound name
(2S)-2-[[5-[1-[3-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-5-chloro-4-hydroxyphenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(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]but-1-enyl]-3-chloro-2-hydroxybenzoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

1060.5135 Da
Monoisotopic Mass

19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1061.5208 289.5
[M+Na]+ 1083.5027 297.9
[M-H]- 1059.5062 296.5
[M+NH4]+ 1078.5473 295.3
[M+K]+ 1099.4767 287.5
[M+H-H2O]+ 1043.5108 269.1
[M+HCOO]- 1105.5117 295.8
[M+CH3COO]- 1119.5274 298.1
[M+Na-2H]- 1081.4882 320.2
[M]+ 1060.5130 329.1
[M]- 1060.5140 329.1
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.