CID 118002

Cid 118002

Structural Information

Molecular Formula
C34H48Cl2O2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=C(C=C(C=C5)Cl)Cl)C)C
InChI
InChI=1S/C34H48Cl2O2/c1-21(2)7-6-8-22(3)28-13-14-29-26-11-9-23-19-25(38-32(37)27-12-10-24(35)20-31(27)36)15-17-33(23,4)30(26)16-18-34(28,29)5/h9-10,12,20-22,25-26,28-30H,6-8,11,13-19H2,1-5H3/t22-,25+,26+,28-,29+,30?,33+,34-/m1/s1
InChIKey
NZZFKZMKJPWVDL-DTXYFFJBSA-N
Compound name
[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

109
Patents

558.30316 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.31044 236.7
[M+Na]+ 581.29238 247.4
[M+NH4]+ 576.33698 248.3
[M+K]+ 597.26632 235.2
[M-H]- 557.29588 241.4
[M+Na-2H]- 579.27783 238.9
[M]+ 558.30261 240.5
[M]- 558.30371 240.5
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.