CID 484152

(2s)-2-[[5-[1-[3-[[(1s)-1-carboxy-3-methyl-butyl]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]-4-methyl-pentanoic acid

Structural Information

Molecular Formula
C57H82Cl2N2O8
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](CC(C)C)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C)C
InChI
InChI=1S/C57H82Cl2N2O8/c1-31(2)12-10-13-34(7)43-18-19-44-40-17-16-38-26-35(20-22-56(38,8)45(40)21-23-57(43,44)9)14-11-15-39(36-27-41(50(62)46(58)29-36)52(64)60-48(54(66)67)24-32(3)4)37-28-42(51(63)47(59)30-37)53(65)61-49(55(68)69)25-33(5)6/h15,27-35,38,40,43-45,48-49,62-63H,10-14,16-26H2,1-9H3,(H,60,64)(H,61,65)(H,66,67)(H,68,69)/t34?,35-,38-,40-,43+,44-,45-,48-,49-,56-,57+/m0/s1
InChIKey
OUQIOEPTFHCWPD-RNXDQVSOSA-N
Compound name
(2S)-2-[[5-[1-[3-[[(1S)-1-carboxy-3-methylbutyl]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]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

992.5448 Da
Monoisotopic Mass

18.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.55208 281.6
[M+Na]+ 1015.5340 287.4
[M-H]- 991.53752 288.2
[M+NH4]+ 1010.5786 286.6
[M+K]+ 1031.5080 277.5
[M+H-H2O]+ 975.54206 263.0
[M+HCOO]- 1037.5430 287.2
[M+CH3COO]- 1051.5587 333.4
[M+Na-2H]- 1013.5195 314.4
[M]+ 992.54425 317.8
[M]- 992.54535 317.8
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.