CID 129901209

[(5r,7r,8r,9r,10r,13s)-17-[(3s,5r)-5-[(1s)-1,2-dihydroxy-2-methyl-propyl]-2-oxo-tetrahydrofuran-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

Structural Information

Molecular Formula
C32H46O7
SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CCC([C@@]4(CC3)C)[C@@H]5C[C@@H](OC5=O)[C@@H](C(C)(C)O)O)C)C
InChI
InChI=1S/C32H46O7/c1-17(33)38-25-16-23-28(2,3)24(34)12-14-31(23,7)22-11-13-30(6)19(9-10-21(30)32(22,25)8)18-15-20(39-27(18)36)26(35)29(4,5)37/h10,12,14,18-20,22-23,25-26,35,37H,9,11,13,15-16H2,1-8H3/t18-,19?,20+,22+,23-,25+,26-,30-,31+,32-/m0/s1
InChIKey
INWMCYHICBYRCK-KPPJPVBCSA-N
Compound name
[(5R,7R,8R,9R,10R,13S)-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.32434 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.33162 225.8
[M+Na]+ 565.31356 230.4
[M-H]- 541.31706 230.8
[M+NH4]+ 560.35816 242.7
[M+K]+ 581.28750 227.8
[M+H-H2O]+ 525.32160 223.7
[M+HCOO]- 587.32254 226.4
[M+CH3COO]- 601.33819 249.8
[M+Na-2H]- 563.29901 222.8
[M]+ 542.32379 226.1
[M]- 542.32489 226.1
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.