CID 3009619

[(3s,5s,5ar,5br,9s,11ar,13bs)-5-hydroxy-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
C32H54O4
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)O)C(C)(C)O)C)C
InChI
InChI=1S/C32H54O4/c1-19(33)36-26-14-16-30(7)22(27(26,2)3)13-17-31(8)23(30)10-11-24-29(6)15-12-20(28(4,5)35)21(29)18-25(34)32(24,31)9/h20-26,34-35H,10-18H2,1-9H3/t20-,21?,22?,23?,24?,25-,26-,29-,30-,31+,32-/m0/s1
InChIKey
YVAGCSJSVHJSNX-SGYJDFBESA-N
Compound name
[(3S,5S,5aR,5bR,9S,11aR,13bS)-5-hydroxy-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

502.40222 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.40950 225.4
[M+Na]+ 525.39144 229.1
[M-H]- 501.39494 225.8
[M+NH4]+ 520.43604 246.3
[M+K]+ 541.36538 223.4
[M+H-H2O]+ 485.39948 219.8
[M+HCOO]- 547.40042 221.3
[M+CH3COO]- 561.41607 244.2
[M+Na-2H]- 523.37689 222.9
[M]+ 502.40167 219.8
[M]- 502.40277 219.8
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.