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 246.4
[M+Na]+ 594.35537 251.4
[M-H]- 570.35887 247.7
[M+NH4]+ 589.39997 260.2
[M+K]+ 610.32931 243.5
[M+H-H2O]+ 554.36341 240.0
[M+HCOO]- 616.36435 243.9
[M+CH3COO]- 630.38000 249.5
[M+Na-2H]- 592.34082 240.9
[M]+ 571.36560 245.3
[M]- 571.36670 245.3
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.