CID 15052414

Tixocortol pivalate

Structural Information

Molecular Formula
C26H38O5S
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)CSC(=O)C(C)(C)C)O)C)O
InChI
InChI=1S/C26H38O5S/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3/t17-,18-,19-,21+,24-,25-,26-/m0/s1
InChIKey
BISFDZNIUZIKJD-XDANTLIUSA-N
Compound name
S-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

96
References

8736
Patents

462.244 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.25128 207.4
[M+Na]+ 485.23322 211.6
[M+NH4]+ 480.27782 217.4
[M+K]+ 501.20716 202.4
[M-H]- 461.23672 205.8
[M+Na-2H]- 483.21867 208.5
[M]+ 462.24345 208.2
[M]- 462.24455 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