CID 499501

Nsc682327

Structural Information

Molecular Formula
C55H76Cl2O8
SMILES
CCCCC(=O)OC1=C(C=C(C=C1Cl)C(=CCCC2CCC3(C(C2)CCC4C3CCC5(C4CCC5C(C)CCCC(C)C)C)C)C6=CC(=C(C(=C6)Cl)OC(=O)CCCC)C(=O)O)C(=O)O
InChI
InChI=1S/C55H76Cl2O8/c1-8-10-18-48(58)64-50-41(52(60)61)29-36(31-46(50)56)39(37-30-42(53(62)63)51(47(57)32-37)65-49(59)19-11-9-2)17-13-16-35-24-26-54(6)38(28-35)20-21-40-44-23-22-43(34(5)15-12-14-33(3)4)55(44,7)27-25-45(40)54/h17,29-35,38,40,43-45H,8-16,18-28H2,1-7H3,(H,60,61)(H,62,63)
InChIKey
YGPHLCQERYOWOS-UHFFFAOYSA-N
Compound name
5-[1-(3-carboxy-5-chloro-4-pentanoyloxyphenyl)-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-pentanoyloxybenzoic 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 310.2
[M+Na]+ 957.48092 303.9
[M-H]- 933.48442 312.4
[M+NH4]+ 952.52552 306.8
[M+K]+ 973.45486 300.0
[M+H-H2O]+ 917.48896 304.0
[M+HCOO]- 979.48990 293.5
[M+CH3COO]- 993.50555 318.5
[M+Na-2H]- 955.46637 290.8
[M]+ 934.49115 314.8
[M]- 934.49225 314.8
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.