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 217.4
[M+Na]+ 500.24075 224.8
[M-H]- 476.24425 221.1
[M+NH4]+ 495.28535 235.3
[M+K]+ 516.21469 219.1
[M+H-H2O]+ 460.24879 210.3
[M+HCOO]- 522.24973 220.4
[M+CH3COO]- 536.26538 223.9
[M+Na-2H]- 498.22620 218.3
[M]+ 477.25098 217.7
[M]- 477.25208 217.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.