CID 52931331

Thornasterol a

Structural Information

Molecular Formula
C27H44O4
SMILES
CC(C)CC(=O)C[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C)O
InChI
InChI=1S/C27H44O4/c1-16(2)12-18(29)15-27(5,31)24-7-6-20-19-14-23(30)22-13-17(28)8-10-25(22,3)21(19)9-11-26(20,24)4/h9,16-17,19-20,22-24,28,30-31H,6-8,10-15H2,1-5H3/t17-,19-,20-,22+,23-,24-,25+,26-,27-/m0/s1
InChIKey
VPOAVTZKTUOUHN-GUKQNFHTSA-N
Compound name
(2S)-2-[(3S,5S,6S,8S,10S,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-6-methylheptan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

432.32397 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 211.4
[M+Na]+ 455.31319 212.7
[M-H]- 431.31669 210.4
[M+NH4]+ 450.35779 227.7
[M+K]+ 471.28713 207.4
[M+H-H2O]+ 415.32123 207.2
[M+HCOO]- 477.32217 211.6
[M+CH3COO]- 491.33782 228.5
[M+Na-2H]- 453.29864 207.1
[M]+ 432.32342 205.0
[M]- 432.32452 205.0
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