CID 53826710

35339-68-5

Structural Information

Molecular Formula
C31H50O4
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3([C@H](C[C@@H](C4)OC(=O)C)OC(=O)C)C)C
InChI
InChI=1S/C31H50O4/c1-19(2)9-8-10-20(3)26-13-14-27-25-12-11-23-17-24(34-21(4)32)18-29(35-22(5)33)31(23,7)28(25)15-16-30(26,27)6/h11,19-20,24-29H,8-10,12-18H2,1-7H3/t20-,24-,25+,26-,27+,28+,29+,30-,31+/m1/s1
InChIKey
FZOXBZOQYMCCSG-UEHZWOINSA-N
Compound name
[(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

486.3709 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.37818 226.4
[M+Na]+ 509.36012 226.4
[M-H]- 485.36362 228.4
[M+NH4]+ 504.40472 242.1
[M+K]+ 525.33406 222.3
[M+H-H2O]+ 469.36816 220.2
[M+HCOO]- 531.36910 229.4
[M+CH3COO]- 545.38475 245.8
[M+Na-2H]- 507.34557 217.4
[M]+ 486.37035 224.5
[M]- 486.37145 224.5
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

patents stripe