CID 162955

Tixocortol

Structural Information

Molecular Formula
C21H30O4S
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CS)O)C)O
InChI
InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKey
YWDBSCORAARPPF-VWUMJDOOSA-N
Compound name
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

6972
Patents

378.1865 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.19378 188.0
[M+Na]+ 401.17572 194.5
[M+NH4]+ 396.22032 200.1
[M+K]+ 417.14966 183.6
[M-H]- 377.17922 188.3
[M+Na-2H]- 399.16117 190.3
[M]+ 378.18595 189.7
[M]- 378.18705 189.7
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