CID 496293

Nsc684653

Structural Information

Molecular Formula
C55H76Cl2O10
SMILES
CCOC(=O)C1=C(C(=CC(=C1)C(=CCCC2CCC3(C(C2)CCC4C3CCC5(C4CCC5C(C)CCCC(C)C)C)C)C6=CC(=C(C(=C6)Cl)OC(=O)OCC)C(=O)OCC)Cl)OC(=O)OCC
InChI
InChI=1S/C55H76Cl2O10/c1-10-62-50(58)41-29-36(31-46(56)48(41)66-52(60)64-12-3)39(37-30-42(51(59)63-11-2)49(47(57)32-37)67-53(61)65-13-4)19-15-18-35-24-26-54(8)38(28-35)20-21-40-44-23-22-43(34(7)17-14-16-33(5)6)55(44,9)27-25-45(40)54/h19,29-35,38,40,43-45H,10-18,20-28H2,1-9H3
InChIKey
GQZZJTALAITYCN-UHFFFAOYSA-N
Compound name
ethyl 3-chloro-5-[1-(3-chloro-5-ethoxycarbonyl-4-ethoxycarbonyloxyphenyl)-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]-2-ethoxycarbonyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

966.48157 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.48885 314.0
[M+Na]+ 989.47079 308.0
[M-H]- 965.47429 318.7
[M+NH4]+ 984.51539 310.6
[M+K]+ 1005.4447 307.3
[M+H-H2O]+ 949.47883 306.9
[M+HCOO]- 1011.4798 300.5
[M+CH3COO]- 1025.4954 322.8
[M+Na-2H]- 987.45624 296.5
[M]+ 966.48102 324.2
[M]- 966.48212 324.2
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.