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]+ 439.222756 175.5
[M+Na]+ 461.204698 180.0
[M-H]- 437.208204 180.2
[M+NH4]+ 456.249303 199.1
[M+K]+ 477.178638 175.3
[M+H-H2O]+ 421.212740 170.7
[M+HCOO]- 483.213681 175.1
[M+CH3COO]- 497.229331 182.9
[M+Na-2H]- 459.190146 169.9
[M]+ 438.21493142 176.8
[M]- 438.21602858 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.