CID 162970825

[(5r,6r,8r,9s,10r,13s,17s)-17-[(1s)-1-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6,17-trihydroxy-10-methyl-1-oxo-4,6,7,8,9,11,12,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate

Structural Information

Molecular Formula
C30H40O9
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC=C3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)COC(=O)C)O)O)C
InChI
InChI=1S/C30H40O9/c1-16-13-24(39-25(34)17(16)2)27(5,35)30(37)12-9-21-19-14-23(33)29(36)10-6-7-22(32)26(29,4)20(19)8-11-28(21,30)15-38-18(3)31/h6-7,9,19-20,23-24,33,35-37H,8,10-15H2,1-5H3/t19-,20+,23-,24-,26+,27+,28-,29+,30-/m1/s1
InChIKey
QJTIYAVENVBOSV-KUFWAEPRSA-N
Compound name
[(5R,6R,8R,9S,10R,13S,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6,17-trihydroxy-10-methyl-1-oxo-4,6,7,8,9,11,12,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.2672 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.27448 225.3
[M+Na]+ 567.25642 229.9
[M-H]- 543.25992 227.8
[M+NH4]+ 562.30102 238.6
[M+K]+ 583.23036 228.3
[M+H-H2O]+ 527.26446 221.0
[M+HCOO]- 589.26540 223.8
[M+CH3COO]- 603.28105 245.1
[M+Na-2H]- 565.24187 226.6
[M]+ 544.26665 224.8
[M]- 544.26775 224.8
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.