CID 484156

2-[[5-[1-[3-(carboxymethylcarbamoyl)-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]butyl]-3-chloro-2-hydroxy-benzoyl]amino]acetic acid

Structural Information

Molecular Formula
C49H68Cl2N2O8
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)CCCC(C5=CC(=C(C(=C5)Cl)O)C(=O)NCC(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)NCC(=O)O)C)C
InChI
InChI=1S/C49H68Cl2N2O8/c1-27(2)8-6-9-28(3)37-14-15-38-34-13-12-32-20-29(16-18-48(32,4)39(34)17-19-49(37,38)5)10-7-11-33(30-21-35(44(58)40(50)23-30)46(60)52-25-42(54)55)31-22-36(45(59)41(51)24-31)47(61)53-26-43(56)57/h21-24,27-29,32-34,37-39,58-59H,6-20,25-26H2,1-5H3,(H,52,60)(H,53,61)(H,54,55)(H,56,57)/t28?,29-,32-,34-,37+,38-,39-,48-,49+/m0/s1
InChIKey
YZTFPJQZOPHIMR-GBWCMUFGSA-N
Compound name
2-[[5-[1-[3-(carboxymethylcarbamoyl)-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]butyl]-3-chloro-2-hydroxybenzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

882.4353 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.44258 262.4
[M+Na]+ 905.42452 268.7
[M-H]- 881.42802 265.6
[M+NH4]+ 900.46912 266.5
[M+K]+ 921.39846 260.7
[M+H-H2O]+ 865.43256 245.0
[M+HCOO]- 927.43350 267.7
[M+CH3COO]- 941.44915 312.9
[M+Na-2H]- 903.40997 291.5
[M]+ 882.43475 290.6
[M]- 882.43585 290.6
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.