CID 174333

Auramycin e

Structural Information

Molecular Formula
C41H53NO15
SMILES
C[C@H]1[C@@H](CC[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2O)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)C)O
InChI
InChI=1S/C41H53NO15/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/h8-10,13,17-19,23-24,26-30,34,38-39,43-45,48,50H,11-12,14-16H2,1-7H3/t17-,18-,19-,23-,24+,26-,27-,28-,29-,30-,34-,38?,39+,41+/m0/s1
InChIKey
WGLYNEPBFANBDP-AXVDPITDSA-N
Compound name
methyl (1R,2R,4S)-4-[(2R,4S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5R,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

1
References

1
Patents

799.3415 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.34878 281.1
[M+Na]+ 822.33072 283.5
[M-H]- 798.33422 278.0
[M+NH4]+ 817.37532 282.4
[M+K]+ 838.30466 276.9
[M+H-H2O]+ 782.33876 273.4
[M+HCOO]- 844.33970 283.5
[M+CH3COO]- 858.35535 286.4
[M+Na-2H]- 820.31617 307.9
[M]+ 799.34095 295.8
[M]- 799.34205 295.8
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