CID 133534

Castasterone

Structural Information

Molecular Formula
C28H48O5
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O
InChI
InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1
InChIKey
VYUIKSFYFRVQLF-YLNAYWRASA-N
Compound name
(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

105
References

367
Patents

464.3502 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.35748 217.2
[M+Na]+ 487.33942 216.1
[M-H]- 463.34292 214.2
[M+NH4]+ 482.38402 231.2
[M+K]+ 503.31336 212.4
[M+H-H2O]+ 447.34746 214.3
[M+HCOO]- 509.34840 212.7
[M+CH3COO]- 523.36405 236.0
[M+Na-2H]- 485.32487 206.6
[M]+ 464.34965 208.6
[M]- 464.35075 208.6
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