CID 155838

Auramycin a

Structural Information

Molecular Formula
C41H51NO15
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@]([C@@H](C3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)C(=O)OC)(C)O)N(C)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@@H](O7)C)O
InChI
InChI=1S/C41H51NO15/c1-17-24(43)11-12-28(52-17)56-39-19(3)54-30(15-26(39)45)57-38-18(2)53-29(14-23(38)42(5)6)55-27-16-41(4,50)34(40(49)51-7)21-13-22-33(37(48)32(21)27)36(47)31-20(35(22)46)9-8-10-25(31)44/h8-10,13,17-19,23,26-30,34,38-39,44-45,48,50H,11-12,14-16H2,1-7H3/t17-,18-,19-,23-,26-,27-,28-,29-,30-,34-,38+,39+,41+/m0/s1
InChIKey
UFVSOHSXEJJBKL-UFJKXKKKSA-N
Compound name
methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

797.32587 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.33315 281.3
[M+Na]+ 820.31509 283.6
[M-H]- 796.31859 278.5
[M+NH4]+ 815.35969 282.6
[M+K]+ 836.28903 276.5
[M+H-H2O]+ 780.32313 273.5
[M+HCOO]- 842.32407 283.7
[M+CH3COO]- 856.33972 286.7
[M+Na-2H]- 818.30054 307.8
[M]+ 797.32532 296.1
[M]- 797.32642 296.1
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