CID 499469

Nsc659688

Structural Information

Molecular Formula
C59H68Cl2O8
SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)CCC=C(C5=CC(=C(C(=C5)Cl)OC(=O)C6=CC=CC=C6)C(=O)O)C7=CC(=C(C(=C7)Cl)OC(=O)C8=CC=CC=C8)C(=O)O)C)C
InChI
InChI=1S/C59H68Cl2O8/c1-35(2)14-12-15-36(3)47-24-25-48-44-23-22-42-30-37(26-28-58(42,4)49(44)27-29-59(47,48)5)16-13-21-43(40-31-45(54(62)63)52(50(60)33-40)68-56(66)38-17-8-6-9-18-38)41-32-46(55(64)65)53(51(61)34-41)69-57(67)39-19-10-7-11-20-39/h6-11,17-21,31-37,42,44,47-49H,12-16,22-30H2,1-5H3,(H,62,63)(H,64,65)
InChIKey
OGDKEOSZYRJBRB-UHFFFAOYSA-N
Compound name
2-benzoyloxy-5-[1-(4-benzoyloxy-3-carboxy-5-chlorophenyl)-4-[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-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

974.42914 Da
Monoisotopic Mass

18.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.43642 309.5
[M+Na]+ 997.41836 302.6
[M-H]- 973.42186 317.1
[M+NH4]+ 992.46296 302.7
[M+K]+ 1013.3923 300.6
[M+H-H2O]+ 957.42640 297.8
[M+HCOO]- 1019.4273 293.7
[M+CH3COO]- 1033.4430 320.0
[M+Na-2H]- 995.40381 291.8
[M]+ 974.42859 310.1
[M]- 974.42969 310.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.