CID 99345

Musettamycin

Structural Information

Molecular Formula
C36H45NO14
SMILES
CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O[C@H]5C[C@@H]([C@@H](C(O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O)O)N(C)C)O
InChI
InChI=1S/C36H45NO14/c1-7-36(46)13-22(50-23-11-18(37(4)5)34(15(3)49-23)51-24-12-21(40)30(41)14(2)48-24)25-16(29(36)35(45)47-6)10-17-26(32(25)43)33(44)28-20(39)9-8-19(38)27(28)31(17)42/h8-10,14-15,18,21-24,29-30,34,38-41,43,46H,7,11-13H2,1-6H3/t14-,15?,18-,21-,22-,23-,24-,29-,30+,34+,36+/m0/s1
InChIKey
PXKJRTZJMGPOGS-YBVXKORNSA-N
Compound name
methyl (1R,2R,4S)-4-[(2R,4S,5S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

715.284 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.29128 257.4
[M+Na]+ 738.27322 257.7
[M+NH4]+ 733.31782 257.6
[M+K]+ 754.24716 262.9
[M-H]- 714.27672 251.7
[M+Na-2H]- 736.25867 277.1
[M]+ 715.28345 256.0
[M]- 715.28455 256.0
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