CID 495774

Nsc667681

Structural Information

Molecular Formula
C43H54Cl2F2O6
SMILES
CC(CCC=C(C1=CC(=C(C(=C1)Cl)OC)C(=O)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C3CCC4C3(CCC5C4CCC6C5(CCC(C6)(F)F)C)C
InChI
InChI=1S/C43H54Cl2F2O6/c1-24(32-13-14-33-29-12-11-27-23-43(46,47)18-17-41(27,2)34(29)15-16-42(32,33)3)9-8-10-28(25-19-30(39(48)52-6)37(50-4)35(44)21-25)26-20-31(40(49)53-7)38(51-5)36(45)22-26/h10,19-22,24,27,29,32-34H,8-9,11-18,23H2,1-7H3
InChIKey
QCZYQBAKUDYTTO-UHFFFAOYSA-N
Compound name
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-5-(3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hex-1-enyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.32654 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.33382 278.5
[M+Na]+ 797.31576 281.3
[M-H]- 773.31926 283.5
[M+NH4]+ 792.36036 285.6
[M+K]+ 813.28970 275.1
[M+H-H2O]+ 757.32380 268.5
[M+HCOO]- 819.32474 268.7
[M+CH3COO]- 833.34039 290.3
[M+Na-2H]- 795.30121 265.0
[M]+ 774.32599 281.3
[M]- 774.32709 281.3
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.