CID 129901038

Fluevirosininee

Structural Information

Molecular Formula
C48H52N4O8
SMILES
C1CC2[C@]34C[C@H](N2C1)C=C(C3=C(C(=O)O4)C5CC6=CC(=O)O[C@@]67C[C@@H]5N8C7CCC8)C9[C@@H]1C[C@@]2(C3N1CCC3)C(=CC(=O)O2)C9C1CC2=CC(=O)O[C@@]22C[C@@H]1N1C2CCC1
InChI
InChI=1S/C48H52N4O8/c53-37-15-23-13-26(30-20-45(23,57-37)33-5-2-10-50(30)33)40-29-18-39(55)59-47(29)22-32(52-12-4-7-35(47)52)41(40)28-17-25-19-48(36-8-1-9-49(25)36)43(28)42(44(56)60-48)27-14-24-16-38(54)58-46(24)21-31(27)51-11-3-6-34(46)51/h15-18,25-27,30-36,40-41H,1-14,19-22H2/t25-,26?,27?,30+,31+,32+,33?,34?,35?,36?,40?,41?,45+,46+,47+,48-/m1/s1
InChIKey
GGWXJVMICHEVCW-MAJGXLLISA-N
Compound name
(1S,8S)-4-[(1S,8S)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-6-[(1S,8S)-3-oxo-6-[(1S,8S)-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-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

812.37854 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.38582 280.6
[M+Na]+ 835.36776 280.1
[M-H]- 811.37126 281.5
[M+NH4]+ 830.41236 281.2
[M+K]+ 851.34170 295.5
[M+H-H2O]+ 795.37580 275.1
[M+HCOO]- 857.37674 281.7
[M+CH3COO]- 871.39239 283.4
[M+Na-2H]- 833.35321 263.3
[M]+ 812.37799 278.3
[M]- 812.37909 278.3
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.