CID 6480216

[(1r,3ar,4e,6r,8e,10s,12s,12as)-12-hydroxy-1-(1-hydroxy-1-methyl-ethyl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-10-yl] acetate

Structural Information

Molecular Formula
C22H36O4
SMILES
C[C@@H]\1C/C=C/[C@@](C[C@@H]([C@H]2[C@@H](CC[C@@]2(/C=C1)C)C(C)(C)O)O)(C)OC(=O)C
InChI
InChI=1S/C22H36O4/c1-15-8-7-11-22(6,26-16(2)23)14-18(24)19-17(20(3,4)25)10-13-21(19,5)12-9-15/h7,9,11-12,15,17-19,24-25H,8,10,13-14H2,1-6H3/b11-7+,12-9+/t15-,17-,18+,19-,21+,22-/m1/s1
InChIKey
HXNTUGGXVUBGMN-LWOYXUSCSA-N
Compound name
[(1R,3aR,4E,6R,8E,10S,12S,12aS)-12-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-10-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.26135 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.26863 187.8
[M+Na]+ 387.25057 193.1
[M-H]- 363.25407 187.1
[M+NH4]+ 382.29517 203.9
[M+K]+ 403.22451 190.7
[M+H-H2O]+ 347.25861 188.1
[M+HCOO]- 409.25955 198.9
[M+CH3COO]- 423.27520 208.5
[M+Na-2H]- 385.23602 186.5
[M]+ 364.26080 184.6
[M]- 364.26190 184.6
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.