CID 503622

2,3,11-trihydroxy-4-(hydroxymethyl)-4-methylergosta-8,14,24(28)-trien-12-yl acetate

Structural Information

Molecular Formula
C32H50O6
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC=C2[C@@]1([C@H]([C@@H](C3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H]([C@@]4(C)CO)O)O)C)O)OC(=O)C)C
InChI
InChI=1S/C32H50O6/c1-17(2)18(3)9-10-19(4)22-12-13-23-21-11-14-25-30(6,15-24(35)28(37)31(25,7)16-33)26(21)27(36)29(32(22,23)8)38-20(5)34/h13,17,19,22,24-25,27-29,33,35-37H,3,9-12,14-16H2,1-2,4-8H3/t19-,22-,24-,25-,27-,28+,29+,30+,31+,32-/m1/s1
InChIKey
HKLCKRUCQROQGF-NZUNORJYSA-N
Compound name
[(2R,3R,4R,5R,10S,11R,12R,13R,17R)-2,3,11-trihydroxy-4-(hydroxymethyl)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.3607 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.36798 230.0
[M+Na]+ 553.34992 232.3
[M-H]- 529.35342 228.0
[M+NH4]+ 548.39452 244.0
[M+K]+ 569.32386 227.9
[M+H-H2O]+ 513.35796 227.3
[M+HCOO]- 575.35890 228.2
[M+CH3COO]- 589.37455 248.8
[M+Na-2H]- 551.33537 221.6
[M]+ 530.36015 228.3
[M]- 530.36125 228.3
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.