CID 105008

Paxilline

Structural Information

Molecular Formula
C27H33NO4
SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@]1(CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C)O
InChI
InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1
InChIKey
ACNHBCIZLNNLRS-UBGQALKQSA-N
Compound name
(1S,2R,5S,7R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2307
References

5323
Patents

435.24097 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.24825 204.0
[M+Na]+ 458.23019 213.8
[M+NH4]+ 453.27479 216.1
[M+K]+ 474.20413 205.8
[M-H]- 434.23369 206.3
[M+Na-2H]- 456.21564 205.4
[M]+ 435.24042 206.5
[M]- 435.24152 206.5
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