CID 20055508

Scopafungin (usan)

Structural Information

Molecular Formula
C59H103N3O18
SMILES
CC1CCC(C(C(CC(C(/C=C/C(C(C(=O)OC(C(/C=C/C=C/C(C(C(CC(CC(CC2CC(C(C(O2)(CC1O)O)O)O)OC(=O)CC(=O)O)O)O)C)O)C)C(C)CC(C)CCC/C=C/CCCNC(=NC)N)C)O)C)O)O)C)O
InChI
InChI=1S/C59H103N3O18/c1-34(18-14-12-10-11-13-17-25-62-58(60)61-9)26-38(5)55-37(4)19-15-16-20-45(64)39(6)49(68)28-42(63)27-43(78-54(74)32-53(72)73)29-44-30-51(70)56(75)59(77,80-44)33-52(71)36(3)22-23-46(65)40(7)50(69)31-48(67)35(2)21-24-47(66)41(8)57(76)79-55/h10-11,15-16,19-21,24,34-52,55-56,63-71,75,77H,12-14,17-18,22-23,25-33H2,1-9H3,(H,72,73)(H3,60,61,62)/b11-10+,19-15+,20-16+,24-21+
InChIKey
VAYOSPAPALLOIO-GCLDGCTISA-N
Compound name
3-oxo-3-[[(10E,12E,20E)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

984
Patents

1141.7236 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1142.7309 321.6
[M+Na]+ 1164.7128 322.8
[M-H]- 1140.7163 321.3
[M+NH4]+ 1159.7574 321.0
[M+K]+ 1180.6868 307.8
[M+H-H2O]+ 1124.7209 293.4
[M+HCOO]- 1186.7218 320.8
[M+CH3COO]- 1200.7375 322.7
[M+Na-2H]- 1162.6983 353.9
[M]+ 1141.7231 331.3
[M]- 1141.7241 331.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe