CID 129901233

Fluevirosine h

Structural Information

Molecular Formula
C36H39N3O6
SMILES
C1C[C@@H]2[C@]34C[C@H](N2C1)C=C(C3=CC(=O)O4)[C@@H]5[C@@H]6C[C@@]7([C@@H]8N6CCC8)C(=CC(=O)O7)C5[C@H]9CC1=CC(=O)O[C@@]11C[C@@H]9N2[C@@H]1CCC2
InChI
InChI=1S/C36H39N3O6/c40-29-11-18-10-21(24-16-34(18,43-29)26-4-2-8-38(24)26)32-23-14-31(42)45-36(23)17-25(39-9-3-6-28(36)39)33(32)20-12-19-15-35(22(20)13-30(41)44-35)27-5-1-7-37(19)27/h11-14,19,21,24-28,32-33H,1-10,15-17H2/t19-,21+,24+,25+,26-,27-,28-,32?,33-,34+,35+,36+/m1/s1
InChIKey
OVSTYQMRIAFQCC-HJEBQEAUSA-N
Compound name
(1S,8S,13R)-6-[(1S,7R,8S,13R)-3-oxo-6-[(1S,7R,8S,13R)-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

609.2839 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.29118 193.4
[M+Na]+ 632.27312 198.3
[M-H]- 608.27662 209.7
[M+NH4]+ 627.31772 212.8
[M+K]+ 648.24706 191.0
[M+H-H2O]+ 592.28116 196.3
[M+HCOO]- 654.28210 195.4
[M+CH3COO]- 668.29775 200.1
[M+Na-2H]- 630.25857 174.2
[M]+ 609.28335 194.1
[M]- 609.28445 194.1
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.