CID 102034179

[(5r,6r,8r,9s,10s,13r,14s,15s,17r)-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-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate

Structural Information

Molecular Formula
C30H41ClO7
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2C[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/C30H41ClO7/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/h7-8,17,19-22,24-25,34,36H,9-14H2,1-6H3/t17-,19-,20+,21+,22+,24+,25-,27+,28-,29-,30+/m0/s1
InChIKey
JTYDVLMHUDHXKR-LYDDYJSBSA-N
Compound name
[(5R,6R,8R,9S,10S,13R,14S,15S,17R)-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-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.2541 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.26138 222.8
[M+Na]+ 571.24332 229.0
[M-H]- 547.24682 227.9
[M+NH4]+ 566.28792 238.7
[M+K]+ 587.21726 225.4
[M+H-H2O]+ 531.25136 218.7
[M+HCOO]- 593.25230 219.3
[M+CH3COO]- 607.26795 249.3
[M+Na-2H]- 569.22877 219.1
[M]+ 548.25355 223.4
[M]- 548.25465 223.4
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.