CID 129905552

Flueggenine h

Structural Information

Molecular Formula
C25H30N2O5
SMILES
CO[C@@H]1[C@@H]2C[C@@]3([C@@H]4N2CCC4)C(=CC(=O)O3)[C@H]1[C@H]5CC6=CC(=O)O[C@@]67C[C@@H]5N8[C@@H]7CCC8
InChI
InChI=1S/C25H30N2O5/c1-30-23-17-12-25(19-5-3-7-27(17)19)15(10-21(29)32-25)22(23)14-8-13-9-20(28)31-24(13)11-16(14)26-6-2-4-18(24)26/h9-10,14,16-19,22-23H,2-8,11-12H2,1H3/t14-,16-,17-,18+,19+,22+,23+,24-,25-/m0/s1
InChIKey
BYNLEKOHNYEQSO-SRKUOKAGSA-N
Compound name
(1S,6R,7S,8S,13R)-7-methoxy-6-[(1S,7R,8S,13R)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.21548 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.22276 190.7
[M+Na]+ 461.20470 196.4
[M-H]- 437.20820 200.2
[M+NH4]+ 456.24930 213.7
[M+K]+ 477.17864 193.3
[M+H-H2O]+ 421.21274 189.9
[M+HCOO]- 483.21368 197.0
[M+CH3COO]- 497.22933 199.3
[M+Na-2H]- 459.19015 180.2
[M]+ 438.21493 192.1
[M]- 438.21603 192.1
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.