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

5
Patents

811.3415 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.34878 283.8
[M+Na]+ 834.33072 286.2
[M-H]- 810.33422 281.1
[M+NH4]+ 829.37532 285.1
[M+K]+ 850.30466 278.9
[M+H-H2O]+ 794.33876 276.0
[M+HCOO]- 856.33970 286.1
[M+CH3COO]- 870.35535 289.1
[M+Na-2H]- 832.31617 310.4
[M]+ 811.34095 298.7
[M]- 811.34205 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