CID 72201062

Shincomycin a

Structural Information

Molecular Formula
C45H75NO17
SMILES
CCC1C(C2C(O2)(/C=C/C(=O)C(CC(C(C(C(CC(=O)O1)O)C)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)O)N(C)C)C=O)C)C)CO[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)C)O)OC)OC
InChI
InChI=1S/C45H75NO17/c1-13-32-28(21-56-43-40(55-12)39(54-11)36(51)24(4)59-43)42-45(8,63-42)15-14-30(48)22(2)16-27(20-47)37(23(3)31(49)18-33(50)60-32)61-34-17-29(46(9)10)38(25(5)57-34)62-35-19-44(7,53)41(52)26(6)58-35/h14-15,20,22-29,31-32,34-43,49,51-53H,13,16-19,21H2,1-12H3/b15-14+/t22?,23?,24-,25-,26+,27?,28?,29-,31?,32?,34+,35+,36-,37?,38-,39-,40-,41+,42?,43-,44-,45?/m1/s1
InChIKey
ASTFWUOOFYUYEK-CMNDLUGGSA-N
Compound name
(14E)-9-[(2R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

901.5035 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 902.51078 297.9
[M+Na]+ 924.49272 295.3
[M+NH4]+ 919.53732 296.3
[M+K]+ 940.46666 301.5
[M-H]- 900.49622 290.5
[M+Na-2H]- 922.47817 315.7
[M]+ 901.50295 295.2
[M]- 901.50405 295.2
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