CID 10431644

(3s,4ar,6ar,12ar,12bs)-3-hydroxy-4,4,6a,12b-tetramethyl-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydrobenzo[f]pyrano[4,3-b]chromen-11(2h)-one

Structural Information

Molecular Formula
C25H31NO4
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC4=C(O3)C=C(OC4=O)C5=CN=CC=C5)C)(C)C)O
InChI
InChI=1S/C25H31NO4/c1-23(2)19-7-10-25(4)20(24(19,3)9-8-21(23)27)12-16-18(30-25)13-17(29-22(16)28)15-6-5-11-26-14-15/h5-6,11,13-14,19-21,27H,7-10,12H2,1-4H3/t19-,20+,21-,24-,25+/m0/s1
InChIKey
HOWVEDNNRUDLMG-XVFVLVJGSA-N
Compound name
(1R,2S,5S,7R,10R)-5-hydroxy-2,6,6,10-tetramethyl-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

409.2253 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.23258 199.8
[M+Na]+ 432.21452 214.1
[M+NH4]+ 427.25912 212.2
[M+K]+ 448.18846 200.8
[M-H]- 408.21802 207.1
[M+Na-2H]- 430.19997 206.2
[M]+ 409.22475 204.6
[M]- 409.22585 204.6
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