CID 71745339

21,22-diprenylpaxilline

Structural Information

Molecular Formula
C37H49NO4
SMILES
CC(=CCC1=CC2=C(C=C1CC=C(C)C)NC3=C2C[C@H]4[C@]3([C@]5(CC[C@H]6C(=CC(=O)[C@H](O6)C(C)(C)O)[C@@]5(CC4)O)C)C)C
InChI
InChI=1S/C37H49NO4/c1-21(2)9-11-23-17-26-27-19-25-13-16-37(41)28-20-30(39)33(34(5,6)40)42-31(28)14-15-35(37,7)36(25,8)32(27)38-29(26)18-24(23)12-10-22(3)4/h9-10,17-18,20,25,31,33,38,40-41H,11-16,19H2,1-8H3/t25-,31-,33-,35+,36+,37+/m0/s1
InChIKey
YMPSZJNRZBHLRI-OGYDQXLWSA-N
Compound name
(1S,2R,5S,7R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-19,20-bis(3-methylbut-2-enyl)-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17(22),18,20-pentaen-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

571.36615 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.37343 241.4
[M+Na]+ 594.35537 248.9
[M+NH4]+ 589.39997 250.9
[M+K]+ 610.32931 240.7
[M-H]- 570.35887 242.4
[M+Na-2H]- 592.34082 239.4
[M]+ 571.36560 243.1
[M]- 571.36670 243.1
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

No patent data available for this compound.