CID 609451

Sawamilletin

Structural Information

Molecular Formula
C31H52O
SMILES
CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CCC3(C2C1)C)C)OC)(C)C)C)C)C
InChI
InChI=1S/C31H52O/c1-26(2)18-19-28(5)14-10-22-30(7)15-11-21-27(3,4)25(32-9)13-17-29(21,6)23(30)12-16-31(22,8)24(28)20-26/h10,21,23-25H,11-20H2,1-9H3
InChIKey
MJIBQQFDNJYZGY-UHFFFAOYSA-N
Compound name
3-methoxy-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

440.40182 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.40910 213.9
[M+Na]+ 463.39104 222.9
[M+NH4]+ 458.43564 231.8
[M+K]+ 479.36498 203.3
[M-H]- 439.39454 218.4
[M+Na-2H]- 461.37649 219.8
[M]+ 440.40127 217.6
[M]- 440.40237 217.6
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

patents stripe