CID 21637539

12-epi-scalaradial

Structural Information

Molecular Formula
C27H40O4
SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H](C(=CC4)C=O)C=O)C)C)(C)C)C
InChI
InChI=1S/C27H40O4/c1-17(30)31-23-14-22-25(4)12-7-11-24(2,3)20(25)10-13-26(22,5)21-9-8-18(15-28)19(16-29)27(21,23)6/h8,15-16,19-23H,7,9-14H2,1-6H3/t19-,20-,21-,22+,23+,25-,26-,27+/m0/s1
InChIKey
ADWFEADZGIHPDE-VYGQJASISA-N
Compound name
[(4aS,4bR,6R,6aS,7R,10aS,10bR,12aS)-7,8-diformyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

32
References

160
Patents

428.29266 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.29994 205.9
[M+Na]+ 451.28188 214.5
[M+NH4]+ 446.32648 218.8
[M+K]+ 467.25582 200.1
[M-H]- 427.28538 207.8
[M+Na-2H]- 449.26733 209.7
[M]+ 428.29211 208.2
[M]- 428.29321 208.2
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

patents stripe