CID 396674

5-[1-(3-carboxy-5-chloro-4-methoxy-phenyl)-4-[[(3r,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-methoxy-benzoic acid

Structural Information

Molecular Formula
C47H63Cl2NO7
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)OC)C(=O)O)C6=CC(=C(C(=C6)Cl)OC)C(=O)O)C)C
InChI
InChI=1S/C47H63Cl2NO7/c1-26(2)9-8-10-27(3)36-14-15-37-33-12-11-30-25-31(17-19-46(30,4)38(33)18-20-47(36,37)5)50-41(51)16-13-32(28-21-34(44(52)53)42(56-6)39(48)23-28)29-22-35(45(54)55)43(57-7)40(49)24-29/h13,21-24,26-27,30-31,33,36-38H,8-12,14-20,25H2,1-7H3,(H,50,51)(H,52,53)(H,54,55)/t27-,30+,31-,33+,36-,37+,38+,46+,47-/m1/s1
InChIKey
NPVIZYVZVCVQOE-HVDOZUDESA-N
Compound name
5-[1-(3-carboxy-5-chloro-4-methoxyphenyl)-4-[[(3R,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-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

823.39813 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.40541 285.5
[M+Na]+ 846.38735 282.3
[M-H]- 822.39085 289.3
[M+NH4]+ 841.43195 286.6
[M+K]+ 862.36129 278.5
[M+H-H2O]+ 806.39539 279.7
[M+HCOO]- 868.39633 273.0
[M+CH3COO]- 882.41198 302.6
[M+Na-2H]- 844.37280 270.4
[M]+ 823.39758 287.5
[M]- 823.39868 287.5
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.