CID 156935

Cosmomycin b

Structural Information

Molecular Formula
C40H53NO14
SMILES
CC[C@]1(CCC2=C([C@H]1O[C@H]3C[C@@H]([C@@H]([C@@H](O3)C)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)O[C@H]5CC[C@@H]([C@@H](O5)C)O)O)N(C)C)C(=C6C(=C2O)C(=O)C7=C(C6=O)C=CC=C7O)O)O
InChI
InChI=1S/C40H53NO14/c1-7-40(49)14-13-21-30(36(48)32-31(34(21)46)35(47)29-20(33(32)45)9-8-10-24(29)43)39(40)55-27-15-22(41(5)6)37(18(3)51-27)54-28-16-25(44)38(19(4)52-28)53-26-12-11-23(42)17(2)50-26/h8-10,17-19,22-23,25-28,37-39,42-44,46,48-49H,7,11-16H2,1-6H3/t17-,18-,19-,22-,23-,25-,26-,27-,28-,37+,38+,39+,40+/m0/s1
InChIKey
MYQIMJTUIOIEOX-LVWNLLCFSA-N
Compound name
(9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

18
Patents

771.3466 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.35388 274.5
[M+Na]+ 794.33582 277.5
[M-H]- 770.33932 270.4
[M+NH4]+ 789.38042 275.8
[M+K]+ 810.30976 271.9
[M+H-H2O]+ 754.34386 267.1
[M+HCOO]- 816.34480 277.0
[M+CH3COO]- 830.36045 280.1
[M+Na-2H]- 792.32127 301.2
[M]+ 771.34605 288.0
[M]- 771.34715 288.0
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