CID 6450279

Aureofacin

Structural Information

Molecular Formula
C62H91N3O19
SMILES
C[C@H]1[C@H]([C@@H]([C@H](OC1OC\2CC(C(C(CC(=O)CC(CC(CC(CC(CC(=O)CC(CC(=O)OC(C(/C=C/C=C/C=C\C=C/C=C/C=C/C=C2)C)C(C)CCC(CC(=O)C3=CC=C(C=C3)NC)O)O)O)O)O)O)O)C(=O)NCC(=O)O)O)C)O)N
InChI
InChI=1S/C62H91N3O19/c1-37-18-16-14-12-10-8-6-7-9-11-13-15-17-19-51(83-62-39(3)58(63)59(80)40(4)82-62)35-54(76)57(61(81)65-36-55(77)78)53(75)33-49(72)30-47(70)28-45(68)26-44(67)27-46(69)29-48(71)31-50(73)34-56(79)84-60(37)38(2)20-25-43(66)32-52(74)41-21-23-42(64-5)24-22-41/h6-19,21-24,37-40,43-47,50-51,53-54,57-60,62,64,66-70,73,75-76,80H,20,25-36,63H2,1-5H3,(H,65,81)(H,77,78)/b7-6-,10-8-,11-9+,14-12+,15-13+,18-16+,19-17+/t37?,38?,39-,40+,43?,44?,45?,46?,47?,50?,51?,53?,54?,57?,58+,59+,60?,62?/m0/s1
InChIKey
MULIUBVVBQAVND-NQAACZLJSA-N
Compound name
2-[[(23E,25E,27E,29Z,31Z,33E,35E)-22-[(3S,4R,5S,6R)-4-amino-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-4,8,10,12,14,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-37-methyl-2,6,16-trioxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

1181.6246 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1182.6319 355.0
[M+Na]+ 1204.6138 357.9
[M+NH4]+ 1199.6584 358.7
[M+K]+ 1220.5878 356.6
[M-H]- 1180.6173 353.7
[M+Na-2H]- 1202.5993 377.4
[M]+ 1181.6241 358.2
[M]- 1181.6251 358.2
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

No patent data available for this compound.