CID 129901033

Fluevirosinine g

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)C1[C@@H]2C[C@@]3(C4N2CCC4)C(=CC(=O)O3)C1C1CC2=CC(=O)O[C@@]22C[C@@H]1N1C2CCC1
InChI
InChI=1S/C60H65N5O10/c66-46-18-28-16-31(37-24-56(28,71-46)41-6-2-12-62(37)41)49-36-22-48(68)73-58(36)27-40(65-15-5-8-43(58)65)51(49)34-20-30-23-60(45-10-1-11-61(30)45)53(34)52(55(70)75-60)33-21-35-50(54(69)74-59(35)26-39(33)64-14-4-9-44(59)64)32-17-29-19-47(67)72-57(29)25-38(32)63-13-3-7-42(57)63/h18-20,22,30-33,37-45,49,51H,1-17,21,23-27H2/t30-,31?,32?,33?,37+,38+,39+,40+,41?,42?,43?,44?,45?,49?,51?,56+,57+,58+,59+,60-/m1/s1
InChIKey
MUIRYYMNHSTEJS-ZYRLTSALSA-N
Compound name
(1S,8S)-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]-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

1015.47314 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1016.4804 294.6
[M+Na]+ 1038.4624 294.9
[M-H]- 1014.4659 296.6
[M+NH4]+ 1033.5070 295.8
[M+K]+ 1054.4363 309.0
[M+H-H2O]+ 998.47040 292.2
[M+HCOO]- 1060.4713 295.9
[M+CH3COO]- 1074.4870 296.9
[M+Na-2H]- 1036.4478 280.0
[M]+ 1015.4726 294.2
[M]- 1015.4737 294.2
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.