CID 484151

3-[[5-[1-[3-(2-carboxyethylcarbamoyl)-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]propanoic acid

Structural Information

Molecular Formula
C51H70Cl2N2O8
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)NCCC(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)NCCC(=O)O)C)C
InChI
InChI=1S/C51H70Cl2N2O8/c1-29(2)8-6-9-30(3)39-14-15-40-36-13-12-34-24-31(16-20-50(34,4)41(36)17-21-51(39,40)5)10-7-11-35(32-25-37(46(60)42(52)27-32)48(62)54-22-18-44(56)57)33-26-38(47(61)43(53)28-33)49(63)55-23-19-45(58)59/h11,25-31,34,36,39-41,60-61H,6-10,12-24H2,1-5H3,(H,54,62)(H,55,63)(H,56,57)(H,58,59)/t30?,31-,34-,36-,39+,40-,41-,50-,51+/m0/s1
InChIKey
BBZNSHRWMUNFHZ-GEAFQPPCSA-N
Compound name
3-[[5-[1-[3-(2-carboxyethylcarbamoyl)-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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

908.4509 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.45818 266.0
[M+Na]+ 931.44012 272.2
[M-H]- 907.44362 269.3
[M+NH4]+ 926.48472 270.1
[M+K]+ 947.41406 264.0
[M+H-H2O]+ 891.44816 248.4
[M+HCOO]- 953.44910 271.2
[M+CH3COO]- 967.46475 316.9
[M+Na-2H]- 929.42557 295.2
[M]+ 908.45035 294.2
[M]- 908.45145 294.2
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.