CID 3009620

[(3s,5s,5ar,5br,9s,11ar,13bs)-5-acetoxy-3-(1-hydroxy-1-methyl-ethyl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate

Structural Information

Molecular Formula
C34H56O5
SMILES
CC(=O)O[C@H]1CC[C@@]2(C3CCC4[C@]5(CC[C@@H](C5C[C@@H]([C@]4([C@@]3(CCC2C1(C)C)C)C)OC(=O)C)C(C)(C)O)C)C
InChI
InChI=1S/C34H56O5/c1-20(35)38-27-15-17-32(8)24(29(27,3)4)14-18-33(9)25(32)11-12-26-31(7)16-13-22(30(5,6)37)23(31)19-28(34(26,33)10)39-21(2)36/h22-28,37H,11-19H2,1-10H3/t22-,23?,24?,25?,26?,27-,28-,31-,32-,33+,34-/m0/s1
InChIKey
JYFPUIRLFZRIBE-AUQMXMKKSA-N
Compound name
[(3S,5S,5aR,5bR,9S,11aR,13bS)-5-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

544.4128 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.42008 232.1
[M+Na]+ 567.40202 235.0
[M-H]- 543.40552 233.2
[M+NH4]+ 562.44662 251.7
[M+K]+ 583.37596 230.7
[M+H-H2O]+ 527.41006 226.7
[M+HCOO]- 589.41100 228.1
[M+CH3COO]- 603.42665 253.4
[M+Na-2H]- 565.38747 228.9
[M]+ 544.41225 228.9
[M]- 544.41335 228.9
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.