CID 3081700

1'-o-acetylpaxilline

Structural Information

Molecular Formula
C29H35NO5
SMILES
CC(=O)OC(C)(C)[C@@H]1C(=O)C=C2[C@@H](O1)CC[C@]3([C@]2(CC[C@@H]4[C@@]3(C5=C(C4)C6=CC=CC=C6N5)C)O)C
InChI
InChI=1S/C29H35NO5/c1-16(31)35-26(2,3)25-22(32)15-20-23(34-25)11-12-27(4)28(5)17(10-13-29(20,27)33)14-19-18-8-6-7-9-21(18)30-24(19)28/h6-9,15,17,23,25,30,33H,10-14H2,1-5H3/t17-,23-,25-,27+,28+,29+/m0/s1
InChIKey
OHPVFSRTGKOAHP-FPCGACKZSA-N
Compound name
2-[(1S,2R,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-7-yl]propan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

477.25153 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.25881 213.6
[M+Na]+ 500.24075 222.5
[M+NH4]+ 495.28535 224.7
[M+K]+ 516.21469 215.1
[M-H]- 476.24425 215.3
[M+Na-2H]- 498.22620 214.4
[M]+ 477.25098 215.8
[M]- 477.25208 215.8
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