CID 129901030

Fluevirosinine b

Structural Information

Molecular Formula
C48H52N4O8
SMILES
C1CC2[C@]34C[C@H](N2C1)C=C(C3=CC(=O)O4)C5CC6=C(C(=O)O[C@@]67C[C@@H]5N8C7CCC8)C9CC1=C(C(=O)O[C@@]11C[C@@H]9N2C1CCC2)C1CC2=CC(=O)O[C@@]22C[C@@H]1N1C2CCC1
InChI
InChI=1S/C48H52N4O8/c53-39-14-23-13-27(33-20-45(23,57-39)35-5-2-11-51(33)35)41-31-17-28(34-22-48(31,59-43(41)55)38-8-4-12-52(34)38)42-30-16-26(32-21-47(30,60-44(42)56)37-7-3-10-50(32)37)25-15-24-19-46(29(25)18-40(54)58-46)36-6-1-9-49(24)36/h14-15,18,24,26-28,32-38H,1-13,16-17,19-22H2/t24-,26?,27?,28?,32+,33+,34+,35?,36?,37?,38?,45+,46+,47+,48+/m1/s1
InChIKey
WANNDLIRNNXOQZ-OLWTZWBGSA-N
Compound name
(1S,8S)-6-[(1S,8S)-3-oxo-4-[(1S,8S)-3-oxo-4-[(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]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 289.4
[M+Na]+ 835.36776 292.3
[M-H]- 811.37126 292.2
[M+NH4]+ 830.41236 292.0
[M+K]+ 851.34170 313.7
[M+H-H2O]+ 795.37580 286.2
[M+HCOO]- 857.37674 292.2
[M+CH3COO]- 871.39239 293.8
[M+Na-2H]- 833.35321 272.2
[M]+ 812.37799 289.2
[M]- 812.37909 289.2
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.