CID 155837

Auramycin b

Structural Information

Molecular Formula
C41H49NO15
SMILES
C[C@H]1[C@@H]2[C@H](C[C@@H](O1)O[C@@H]3[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[C@H]8CC(=O)[C@@H](O[C@H]8O2)C
InChI
InChI=1S/C41H49NO15/c1-16-24(44)13-26-40(53-16)57-38-18(3)52-29(14-25(38)54-26)56-37-17(2)51-28(12-22(37)42(5)6)55-27-15-41(4,49)33(39(48)50-7)20-11-21-32(36(47)31(20)27)35(46)30-19(34(21)45)9-8-10-23(30)43/h8-11,16-18,22,25-29,33,37-38,40,43,47,49H,12-15H2,1-7H3/t16-,17-,18-,22-,25-,26-,27-,28-,29-,33-,37+,38+,40-,41+/m0/s1
InChIKey
PCGZUKQITWMLRC-RJFPJLDVSA-N
Compound name
methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-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

9
Patents

795.31024 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.31752 279.9
[M+Na]+ 818.29946 279.9
[M-H]- 794.30296 275.8
[M+NH4]+ 813.34406 280.8
[M+K]+ 834.27340 277.0
[M+H-H2O]+ 778.30750 277.8
[M+HCOO]- 840.30844 281.9
[M+CH3COO]- 854.32409 284.9
[M+Na-2H]- 816.28491 306.1
[M]+ 795.30969 295.3
[M]- 795.31079 295.3
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