CID 5282188

Miocamycin

Structural Information

Molecular Formula
C45H71NO17
SMILES
CCC(=O)O[C@@H]1CC(=O)O[C@@H](C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC)(C)OC(=O)C)N(C)C)O)CC=O)C)OC(=O)C)C
InChI
InChI=1S/C45H71NO17/c1-13-34(50)59-33-23-36(52)55-26(4)18-16-15-17-19-32(58-29(7)48)25(3)22-31(20-21-47)41(42(33)54-12)62-44-39(53)38(46(10)11)40(27(5)57-44)61-37-24-45(9,63-30(8)49)43(28(6)56-37)60-35(51)14-2/h15-17,19,21,25-28,31-33,37-44,53H,13-14,18,20,22-24H2,1-12H3/b16-15+,19-17+/t25-,26-,27-,28+,31+,32+,33-,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1
InChIKey
GQNZGCARKRHPOH-RQIKCTSVSA-N
Compound name
[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-acetyloxy-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4-acetyloxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

144
References

4364
Patents

897.4722 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 898.47948 299.9
[M+Na]+ 920.46142 299.6
[M+NH4]+ 915.50602 300.0
[M+K]+ 936.43536 302.0
[M-H]- 896.46492 293.9
[M+Na-2H]- 918.44687 321.1
[M]+ 897.47165 298.8
[M]- 897.47275 298.8
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