CID 397336

5-[1-(3-carboxy-5-chloro-4-methoxy-phenyl)-3-[[(3s,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]prop-1-enyl]-3-chloro-2-methoxy-benzoic acid

Structural Information

Molecular Formula
C46H63Cl2NO6
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)NCC=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/C46H63Cl2NO6/c1-26(2)9-8-10-27(3)36-13-14-37-33-12-11-30-25-31(15-18-45(30,4)38(33)16-19-46(36,37)5)49-20-17-32(28-21-34(43(50)51)41(54-6)39(47)23-28)29-22-35(44(52)53)42(55-7)40(48)24-29/h17,21-24,26-27,30-31,33,36-38,49H,8-16,18-20,25H2,1-7H3,(H,50,51)(H,52,53)/t27-,30+,31+,33+,36-,37+,38+,45+,46-/m1/s1
InChIKey
CUNZVWBIDWSYDT-MNANNLOISA-N
Compound name
5-[1-(3-carboxy-5-chloro-4-methoxyphenyl)-3-[[(3S,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]prop-1-enyl]-3-chloro-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

795.40326 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.41054 283.9
[M+Na]+ 818.39248 281.4
[M-H]- 794.39598 287.8
[M+NH4]+ 813.43708 286.3
[M+K]+ 834.36642 276.2
[M+H-H2O]+ 778.40052 277.2
[M+HCOO]- 840.40146 272.1
[M+CH3COO]- 854.41711 298.1
[M+Na-2H]- 816.37793 269.0
[M]+ 795.40271 285.1
[M]- 795.40381 285.1
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.