CID 174332

Auramycin c

Structural Information

Molecular Formula
C35H43NO13
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)OC2[C@@H](O[C@H](C[C@@H]2N(C)C)O[C@H]3C[C@@]([C@@H](C4=CC5=C(C(=C34)O)C(=O)C6=C(C5=O)C=CC=C6O)C(=O)OC)(C)O)C)O)O
InChI
InChI=1S/C35H43NO13/c1-14-29(39)21(38)12-24(46-14)49-33-15(2)47-23(11-19(33)36(4)5)48-22-13-35(3,44)28(34(43)45-6)17-10-18-27(32(42)26(17)22)31(41)25-16(30(18)40)8-7-9-20(25)37/h7-10,14-15,19,21-24,28-29,33,37-39,42,44H,11-13H2,1-6H3/t14-,15-,19-,21-,22-,23-,24-,28-,29+,33?,35+/m0/s1
InChIKey
UMJYAGXWXMMVDD-KMOSPXHKSA-N
Compound name
methyl (1R,2R,4S)-4-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-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

5
Patents

685.27344 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.28072 257.6
[M+Na]+ 708.26266 261.1
[M-H]- 684.26616 254.6
[M+NH4]+ 703.30726 259.2
[M+K]+ 724.23660 253.7
[M+H-H2O]+ 668.27070 248.0
[M+HCOO]- 730.27164 260.8
[M+CH3COO]- 744.28729 264.3
[M+Na-2H]- 706.24811 283.0
[M]+ 685.27289 272.3
[M]- 685.27399 272.3
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