CID 132942038

[(3s,5r,6r,8s,9s,10r,13r,14s,17r)-5,6-dihydroxy-10,13-dimethyl-17-[(2r)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

Structural Information

Molecular Formula
C30H50O4
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)OC(=O)C)C)O)O)C
InChI
InChI=1S/C30H50O4/c1-18(2)19(3)8-9-20(4)24-10-11-25-23-16-27(32)30(33)17-22(34-21(5)31)12-15-29(30,7)26(23)13-14-28(24,25)6/h18,20,22-27,32-33H,3,8-17H2,1-2,4-7H3/t20-,22+,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1
InChIKey
RIBIFYWLVGEHBV-XDVQXUJJSA-N
Compound name
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.3709 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.37818 222.0
[M+Na]+ 497.36012 222.0
[M-H]- 473.36362 221.3
[M+NH4]+ 492.40472 238.8
[M+K]+ 513.33406 217.0
[M+H-H2O]+ 457.36816 217.6
[M+HCOO]- 519.36910 220.8
[M+CH3COO]- 533.38475 239.3
[M+Na-2H]- 495.34557 213.4
[M]+ 474.37035 215.6
[M]- 474.37145 215.6
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.