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]+ 439.222756 190.7
[M+Na]+ 461.204698 196.4
[M-H]- 437.208204 200.2
[M+NH4]+ 456.249303 213.7
[M+K]+ 477.178638 193.3
[M+H-H2O]+ 421.212740 189.9
[M+HCOO]- 483.213681 197.0
[M+CH3COO]- 497.229331 199.3
[M+Na-2H]- 459.190146 180.2
[M]+ 438.21493142 192.1
[M]- 438.21602858 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.