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 331.1
[M+Na]+ 1204.6138 334.8
[M-H]- 1180.6173 333.9
[M+NH4]+ 1199.6584 332.0
[M+K]+ 1220.5878 318.2
[M+H-H2O]+ 1164.6219 297.2
[M+HCOO]- 1226.6228 331.4
[M+CH3COO]- 1240.6385 332.9
[M+Na-2H]- 1202.5993 361.5
[M]+ 1181.6241 349.3
[M]- 1181.6251 349.3
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