CID 3059436

Epsilon-rhodomycin rdc

Structural Information

Molecular Formula
C42H53NO15
SMILES
CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=CC=CC=C4C3=O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@@H](O7)C)O)N(C)C)O
InChI
InChI=1S/C42H53NO15/c1-8-42(51)17-26(30-31(34(42)41(50)52-7)38(49)33-32(37(30)48)35(46)21-11-9-10-12-22(21)36(33)47)56-28-15-23(43(5)6)39(19(3)54-28)58-29-16-25(45)40(20(4)55-29)57-27-14-13-24(44)18(2)53-27/h9-12,18-20,23,25-29,34,39-40,45,48-49,51H,8,13-17H2,1-7H3/t18-,19-,20-,23-,25-,26-,27-,28-,29-,34-,39+,40+,42+/m0/s1
InChIKey
KXRPCMRUNHOYFX-XPBCLHBESA-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-ethyl-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

811.3415 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.348776 283.8
[M+Na]+ 834.330718 286.2
[M-H]- 810.334224 281.1
[M+NH4]+ 829.375323 285.1
[M+K]+ 850.304658 278.9
[M+H-H2O]+ 794.338760 276.0
[M+HCOO]- 856.339701 286.1
[M+CH3COO]- 870.355351 289.1
[M+Na-2H]- 832.316166 310.4
[M]+ 811.34095142 298.7
[M]- 811.34204858 298.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe