CID 499718

Nsc704812

Structural Information

Molecular Formula
C49H64Cl2O10
SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)CCC=C(C5=CC(=C(C(=C5)Cl)OCC(=O)O)C(=O)O)C6=CC(=C(C(=C6)Cl)OCC(=O)O)C(=O)O)C)C
InChI
InChI=1S/C49H64Cl2O10/c1-27(2)8-6-9-28(3)37-14-15-38-34-13-12-32-20-29(16-18-48(32,4)39(34)17-19-49(37,38)5)10-7-11-33(30-21-35(46(56)57)44(40(50)23-30)60-25-42(52)53)31-22-36(47(58)59)45(41(51)24-31)61-26-43(54)55/h11,21-24,27-29,32,34,37-39H,6-10,12-20,25-26H2,1-5H3,(H,52,53)(H,54,55)(H,56,57)(H,58,59)
InChIKey
TTZAFRYTKUZTLA-UHFFFAOYSA-N
Compound name
5-[1-[3-carboxy-4-(carboxymethoxy)-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]-2-(carboxymethoxy)-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

882.38763 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.39491 287.5
[M+Na]+ 905.37685 282.3
[M-H]- 881.38035 288.8
[M+NH4]+ 900.42145 284.9
[M+K]+ 921.35079 280.9
[M+H-H2O]+ 865.38489 283.6
[M+HCOO]- 927.38583 270.6
[M+CH3COO]- 941.40148 306.4
[M+Na-2H]- 903.36230 283.7
[M]+ 882.38708 282.7
[M]- 882.38818 282.7
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.