CID 129902045

Flueggether a

Structural Information

Molecular Formula
C25H30N2O5
SMILES
C1CCN2[C@@H](C1)[C@@]34CC([C@@H]2CC3=CC(=O)O4)OC5CC6=CC(=O)O[C@@]67C[C@@H]5N8[C@@H]7CCC8
InChI
InChI=1S/C25H30N2O5/c28-22-10-14-8-16-19(13-25(14,32-22)20-4-1-2-6-26(16)20)30-18-9-15-11-23(29)31-24(15)12-17(18)27-7-3-5-21(24)27/h10-11,16-21H,1-9,12-13H2/t16-,17-,18?,19?,20-,21+,24-,25+/m0/s1
InChIKey
CGYKLWHFYOGQLN-UPLZBOJASA-N
Compound name
(1R,2S,8S)-15-[[(1S,8S,13R)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]oxy]-13-oxa-7-azatetracyclo[6.5.2.01,10.02,7]pentadec-10-en-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.21548 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.22276 173.7
[M+Na]+ 461.20470 175.5
[M-H]- 437.20820 177.9
[M+NH4]+ 456.24930 193.9
[M+K]+ 477.17864 171.7
[M+H-H2O]+ 421.21274 166.0
[M+HCOO]- 483.21368 172.1
[M+CH3COO]- 497.22933 180.1
[M+Na-2H]- 459.19015 169.2
[M]+ 438.21493 172.8
[M]- 438.21603 172.8
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.