CID 489954

5-[1-(3-carboxy-5-chloro-4-methoxy-phenyl)-6-[[(3s,5s,10s,13r,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]amino]hex-1-enyl]-3-chloro-2-methoxy-benzoic acid

Structural Information

Molecular Formula
C49H69Cl2NO6
SMILES
CC(C)CCCC(C)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@@H](C4)NCCCCC=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/C49H69Cl2NO6/c1-29(2)12-11-13-30(3)39-17-18-40-36-16-15-33-28-34(19-21-48(33,4)41(36)20-22-49(39,40)5)52-23-10-8-9-14-35(31-24-37(46(53)54)44(57-6)42(50)26-31)32-25-38(47(55)56)45(58-7)43(51)27-32/h14,24-27,29-30,33-34,36,39-41,52H,8-13,15-23,28H2,1-7H3,(H,53,54)(H,55,56)/t30?,33-,34-,36?,39+,40?,41?,48-,49+/m0/s1
InChIKey
SAXFAOGEFYGIEQ-RTTVNUMOSA-N
Compound name
5-[1-(3-carboxy-5-chloro-4-methoxyphenyl)-6-[[(3S,5S,10S,13R,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]amino]hex-1-enyl]-3-chloro-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

837.4502 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.45748 294.9
[M+Na]+ 860.43942 291.1
[M-H]- 836.44292 298.1
[M+NH4]+ 855.48402 295.5
[M+K]+ 876.41336 285.5
[M+H-H2O]+ 820.44746 287.7
[M+HCOO]- 882.44840 282.1
[M+CH3COO]- 896.46405 305.6
[M+Na-2H]- 858.42487 278.8
[M]+ 837.44965 296.9
[M]- 837.45075 296.9
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.