CID 129904792

Fluevirosinine i

Structural Information

Molecular Formula
C60H65N5O10
SMILES
C1CC2[C@]34C[C@H](N2C1)C=C(C3=C(C(=O)O4)C5CC6=C(C(=O)O[C@@]67C[C@@H]5N8C7CCC8)C9CC1=CC(=O)O[C@@]11C[C@@H]9N2C1CCC2)C1CC2=C(C(=O)O[C@@]22C[C@@H]1N1C2CCC1)C1CC2=CC(=O)O[C@@]22C[C@@H]1N1C2CCC1
InChI
InChI=1S/C60H65N5O10/c66-47-18-28-16-33(39-24-56(28,71-47)42-6-2-13-63(39)42)49-36-21-31(38-26-58(36,73-53(49)68)44-8-4-12-62(38)44)32-20-30-23-60(46-10-1-11-61(30)46)52(32)51(55(70)75-60)35-22-37-50(54(69)74-59(37)27-41(35)65-15-5-9-45(59)65)34-17-29-19-48(67)72-57(29)25-40(34)64-14-3-7-43(57)64/h18-20,30-31,33-35,38-46H,1-17,21-27H2/t30-,31?,33?,34?,35?,38+,39+,40+,41+,42?,43?,44?,45?,46?,56+,57+,58+,59+,60-/m1/s1
InChIKey
KCSNHRFESZCUKO-GWIHRXSOSA-N
Compound name
(1S,8S)-4,6-bis[(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]tetradeca-4,6-dien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1015.47314 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1016.4804 301.6
[M+Na]+ 1038.4624 304.2
[M-H]- 1014.4659 305.0
[M+NH4]+ 1033.5070 304.2
[M+K]+ 1054.4363 322.7
[M+H-H2O]+ 998.47040 300.8
[M+HCOO]- 1060.4713 304.1
[M+CH3COO]- 1074.4870 305.0
[M+Na-2H]- 1036.4478 287.0
[M]+ 1015.4726 302.7
[M]- 1015.4737 302.7
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.