CID 129901029

Fluevirosininea

Structural Information

Molecular Formula
C36H39N3O6
SMILES
C1CC2[C@]34C[C@H](N2C1)C=C(C3=CC(=O)O4)C5CC6=C(C(=O)O[C@@]67C[C@@H]5N8C7CCC8)C9CC1=CC(=O)O[C@@]11C[C@@H]9N2C1CCC2
InChI
InChI=1S/C36H39N3O6/c40-30-11-18-10-22(26-16-34(18,43-30)27-4-2-9-39(26)27)32-24-13-21(25-17-36(24,45-33(32)42)29-6-3-8-38(25)29)20-12-19-15-35(23(20)14-31(41)44-35)28-5-1-7-37(19)28/h11-12,14,19,21-22,25-29H,1-10,13,15-17H2/t19-,21?,22?,25+,26+,27?,28?,29?,34+,35+,36+/m1/s1
InChIKey
PZEBHMVTJXOGEE-MTYZUESOSA-N
Compound name
(1S,8S)-6-[(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

609.2839 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.29118 185.0
[M+Na]+ 632.27312 188.1
[M-H]- 608.27662 199.2
[M+NH4]+ 627.31772 205.2
[M+K]+ 648.24706 186.3
[M+H-H2O]+ 592.28116 188.9
[M+HCOO]- 654.28210 185.7
[M+CH3COO]- 668.29775 191.7
[M+Na-2H]- 630.25857 165.0
[M]+ 609.28335 187.1
[M]- 609.28445 187.1
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.