CID 10437463

Chembl3940817

Structural Information

Molecular Formula
C30H39ClO7
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)C2=C[C@@H]([C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)Cl)O)C)O)OC(=O)C)C
InChI
InChI=1S/C30H39ClO7/c1-15-12-22(38-26(35)16(15)2)17(3)20-14-25(37-18(4)32)30(36)21-13-24(34)29(31)10-7-8-23(33)28(29,6)19(21)9-11-27(20,30)5/h7-8,14,17,19,21-22,24-25,34,36H,9-13H2,1-6H3/t17-,19-,21+,22+,24+,25-,27+,28-,29-,30-/m0/s1
InChIKey
YTYRPIHQJLEEEG-DTRRUJLXSA-N
Compound name
[(5R,6R,8R,9S,10S,13R,14R,15S)-5-chloro-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,15-octahydrocyclopenta[a]phenanthren-15-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

6
Patents

546.2384 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.24568 221.9
[M+Na]+ 569.22762 229.1
[M-H]- 545.23112 227.6
[M+NH4]+ 564.27222 238.0
[M+K]+ 585.20156 225.4
[M+H-H2O]+ 529.23566 217.6
[M+HCOO]- 591.23660 219.9
[M+CH3COO]- 605.25225 248.9
[M+Na-2H]- 567.21307 219.1
[M]+ 546.23785 224.0
[M]- 546.23895 224.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.