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

patents stripe