CID 131751546

Thurberol

Structural Information

Molecular Formula
C27H44O2
SMILES
CC(C)CCCC(C)C1CC=C2C1(CCC3=C2CC(C4C3(CCC(C4)O)C)O)C
InChI
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h10,17-19,21,24-25,28-29H,6-9,11-16H2,1-5H3
InChIKey
CZXLHIZQQUJTND-UHFFFAOYSA-N
Compound name
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

400.33414 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.34142 204.7
[M+Na]+ 423.32336 212.3
[M+NH4]+ 418.36796 216.0
[M+K]+ 439.29730 202.9
[M-H]- 399.32686 206.6
[M+Na-2H]- 421.30881 204.9
[M]+ 400.33359 206.5
[M]- 400.33469 206.5
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