CID 49770534

[(3s,5r,10r,13r,14r)-17-[(z,1s)-2,6-dihydroxy-1,5-dimethyl-hex-4-enyl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-10-yl]methyl acetate

Structural Information

Molecular Formula
C32H52O5
SMILES
C[C@@H](C1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)COC(=O)C)C)C)C(C/C=C(/C)\CO)O
InChI
InChI=1S/C32H52O5/c1-20(18-33)8-10-26(35)21(2)23-12-15-31(7)24-9-11-27-29(4,5)28(36)14-17-32(27,19-37-22(3)34)25(24)13-16-30(23,31)6/h8,21,23,26-28,33,35-36H,9-19H2,1-7H3/b20-8-/t21-,23?,26?,27-,28-,30+,31-,32-/m0/s1
InChIKey
UBOFIPWTXMSWDI-LHLHYRRCSA-N
Compound name
[(3S,5R,10R,13R,14R)-17-[(Z,2S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

516.3815 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.38878 230.6
[M+Na]+ 539.37072 231.5
[M-H]- 515.37422 228.8
[M+NH4]+ 534.41532 247.1
[M+K]+ 555.34466 226.6
[M+H-H2O]+ 499.37876 226.8
[M+HCOO]- 561.37970 228.9
[M+CH3COO]- 575.39535 243.6
[M+Na-2H]- 537.35617 223.7
[M]+ 516.38095 226.8
[M]- 516.38205 226.8
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.