CID 499500

Nsc682125

Structural Information

Molecular Formula
C55H76Cl2O8
SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)CCC=C(C5=CC(=C(C(=C5)Cl)OC(=O)C(C)(C)C)C(=O)O)C6=CC(=C(C(=C6)Cl)OC(=O)C(C)(C)C)C(=O)O)C)C
InChI
InChI=1S/C55H76Cl2O8/c1-31(2)14-12-15-32(3)41-20-21-42-38-19-18-36-26-33(22-24-54(36,10)43(38)23-25-55(41,42)11)16-13-17-37(34-27-39(48(58)59)46(44(56)29-34)64-50(62)52(4,5)6)35-28-40(49(60)61)47(45(57)30-35)65-51(63)53(7,8)9/h17,27-33,36,38,41-43H,12-16,18-26H2,1-11H3,(H,58,59)(H,60,61)
InChIKey
ZOWSDSKFFKBYKD-UHFFFAOYSA-N
Compound name
5-[1-[3-carboxy-5-chloro-4-(2,2-dimethylpropanoyloxy)phenyl]-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-chloro-2-(2,2-dimethylpropanoyloxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

934.4917 Da
Monoisotopic Mass

18.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.49898 301.9
[M+Na]+ 957.48092 296.3
[M-H]- 933.48442 304.8
[M+NH4]+ 952.52552 299.1
[M+K]+ 973.45486 295.0
[M+H-H2O]+ 917.48896 298.1
[M+HCOO]- 979.48990 282.8
[M+CH3COO]- 993.50555 318.0
[M+Na-2H]- 955.46637 287.9
[M]+ 934.49115 306.2
[M]- 934.49225 306.2
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.