CID 174334

Auramycin g

Structural Information

Molecular Formula
C41H53NO14
SMILES
C[C@H]1[C@H](CC[C@@H](O1)O[C@H]2CC[C@@H](O[C@H]2C)OC3[C@@H](O[C@H](C[C@@H]3N(C)C)O[C@H]4C[C@@]([C@@H](C5=CC6=C(C(=C45)O)C(=O)C7=C(C6=O)C=CC=C7O)C(=O)OC)(C)O)C)O
InChI
InChI=1S/C41H53NO14/c1-18-25(43)11-13-29(51-18)54-27-12-14-30(52-19(27)2)56-39-20(3)53-31(16-24(39)42(5)6)55-28-17-41(4,49)35(40(48)50-7)22-15-23-34(38(47)33(22)28)37(46)32-21(36(23)45)9-8-10-26(32)44/h8-10,15,18-20,24-25,27-31,35,39,43-44,47,49H,11-14,16-17H2,1-7H3/t18-,19-,20-,24-,25-,27-,28-,29-,30-,31-,35-,39?,41+/m0/s1
InChIKey
BZIVYVVGTVHFSZ-OAFXGJGYSA-N
Compound name
methyl (1R,2R,4S)-4-[(2R,4S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-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

2
References

2
Patents

783.3466 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.35388 280.3
[M+Na]+ 806.33582 282.7
[M-H]- 782.33932 277.2
[M+NH4]+ 801.38042 281.6
[M+K]+ 822.30976 276.0
[M+H-H2O]+ 766.34386 271.9
[M+HCOO]- 828.34480 282.7
[M+CH3COO]- 842.36045 285.7
[M+Na-2H]- 804.32127 306.6
[M]+ 783.34605 295.4
[M]- 783.34715 295.4
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