CID 21596125

Cerin

Structural Information

Molecular Formula
C30H50O2
SMILES
C[C@H]1C(=O)[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O
InChI
InChI=1S/C30H50O2/c1-19-24(32)20(31)17-22-27(19,5)10-9-21-28(22,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(21,30)7/h19-23,31H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,26+,27+,28+,29+,30-/m0/s1
InChIKey
DSEKYWAQQVUQTP-XEWMWGOFSA-N
Compound name
(2R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-2-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

57065
Patents

442.38107 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 211.8
[M+Na]+ 465.37029 219.5
[M+NH4]+ 460.41489 228.7
[M+K]+ 481.34423 201.2
[M-H]- 441.37379 215.0
[M+Na-2H]- 463.35574 216.3
[M]+ 442.38052 214.8
[M]- 442.38162 214.8
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

patents stripe