CID 6440917

Setamycin

Structural Information

Molecular Formula
C44H65NO13
SMILES
C[C@H]1C/C(=C\C=C/[C@@H](C(OC(=O)/C(=C\C(=C/[C@H]([C@H]1O)C)\C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)OC(=O)/C=C/C(=O)NC3=C(CCC3=O)O)O)O)OC)/C
InChI
InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12-,18-17+,24-13-,25-20-,34-21+/t26-,27+,28-,29-,30-,33-,35+,39-,40+,41+,42?,44+/m0/s1
InChIKey
KFUFLYSBMNNJTF-MZYUNMTESA-N
Compound name
[(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

44
References

142
Patents

815.4456 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.45288 289.7
[M+Na]+ 838.43482 294.8
[M-H]- 814.43832 292.9
[M+NH4]+ 833.47942 292.0
[M+K]+ 854.40876 279.0
[M+H-H2O]+ 798.44286 267.5
[M+HCOO]- 860.44380 292.6
[M+CH3COO]- 874.45945 299.0
[M+Na-2H]- 836.42027 314.0
[M]+ 815.44505 309.6
[M]- 815.44615 309.6
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