CID 12784329

Mycinomycin v

Structural Information

Molecular Formula
C37H61NO12
SMILES
CC[C@@H]1[C@](/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC)O
InChI
InChI=1S/C37H61NO12/c1-11-28-37(43,20-46-36-34(45-10)33(44-9)30(41)25(6)48-36)17-13-12-14-27(39)22(3)18-23(4)32(21(2)15-16-29(40)49-28)50-35-31(42)26(38(7)8)19-24(5)47-35/h12-17,21-26,28,30-36,41-43H,11,18-20H2,1-10H3/b14-12+,16-15+,17-13+/t21-,22+,23-,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+,37-/m0/s1
InChIKey
YZYNKVRRUWKKRX-JGPZLTFNSA-N
Compound name
(3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

10
Patents

711.4194 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.42668 261.7
[M+Na]+ 734.40862 267.1
[M+NH4]+ 729.45322 267.0
[M+K]+ 750.38256 270.2
[M-H]- 710.41212 260.3
[M+Na-2H]- 732.39407 284.7
[M]+ 711.41885 265.4
[M]- 711.41995 265.4
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