CID 129905312

Flueggine b

Structural Information

Molecular Formula
C25H30N2O5
SMILES
C[C@]12CCCN1[C@H]3C[C@]24C(=CC(=O)O4)C[C@@H]3C5=C6C[C@H]7[C@@H](C[C@@]6([C@@H]8N7CCC8)OC5=O)O
InChI
InChI=1S/C25H30N2O5/c1-23-5-3-7-27(23)17-11-25(23)13(9-20(29)31-25)8-14(17)21-15-10-16-18(28)12-24(15,32-22(21)30)19-4-2-6-26(16)19/h9,14,16-19,28H,2-8,10-12H2,1H3/t14-,16-,17-,18+,19+,23+,24+,25-/m0/s1
InChIKey
OXUPYJZMOBZFFD-RYAJVNGUSA-N
Compound name
(1R,2R,7S,14R)-14-hydroxy-10-[(1S,7R,8S,13R)-13-methyl-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-12-oxa-6-azatetracyclo[5.5.2.01,9.02,6]tetradec-9-en-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.21548 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.22276 175.5
[M+Na]+ 461.20470 180.0
[M-H]- 437.20820 180.2
[M+NH4]+ 456.24930 199.1
[M+K]+ 477.17864 175.3
[M+H-H2O]+ 421.21274 170.7
[M+HCOO]- 483.21368 175.1
[M+CH3COO]- 497.22933 182.9
[M+Na-2H]- 459.19015 169.9
[M]+ 438.21493 176.8
[M]- 438.21603 176.8
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

No patent data available for this compound.