CID 16126905

Dm-choc-pen

Structural Information

Molecular Formula
C35H48Cl5NO4
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)OC5=C(C(=NC(=C5Cl)OC)C(Cl)(Cl)Cl)Cl)C)C
InChI
InChI=1S/C35H48Cl5NO4/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(14-16-33(21,4)26(23)15-17-34(24,25)5)44-32(42)45-29-27(36)30(35(38,39)40)41-31(43-6)28(29)37/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,33+,34-/m1/s1
InChIKey
ZJUUIXYKTPSIOH-LEZJFEBPSA-N
Compound name
[3,5-dichloro-2-methoxy-6-(trichloromethyl)pyridin-4-yl] [(3S,8S,9S,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] carbonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

721.2026 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.20988 255.8
[M+Na]+ 744.19182 258.6
[M-H]- 720.19532 255.8
[M+NH4]+ 739.23642 262.6
[M+K]+ 760.16576 253.9
[M+H-H2O]+ 704.19986 249.8
[M+HCOO]- 766.20080 235.1
[M+CH3COO]- 780.21645 271.4
[M+Na-2H]- 742.17727 245.1
[M]+ 721.20205 258.1
[M]- 721.20315 258.1
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

patents stripe