CID 14192160

Neoisomidecamycin

Structural Information

Molecular Formula
C41H67NO15
SMILES
CCC(=O)OC1CC(=O)OC(C/C=C/C(/C=C/C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)O)C
InChI
InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)14-13-15-28(44)17-16-23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13,15-17,19,23-29,33-40,44,48-49H,11-12,14,18,20-22H2,1-10H3/b15-13+,17-16+
InChIKey
QGBBTOCKLLZIPJ-TZSXFDEBSA-N
Compound name
[(10E,13E)-6-[4-(dimethylamino)-3-hydroxy-5-(4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl)oxy-6-methyloxan-2-yl]oxy-12-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-10,13-dien-4-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

114
References

0
Patents

813.45105 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.45833 284.7
[M+Na]+ 836.44027 283.9
[M+NH4]+ 831.48487 284.1
[M+K]+ 852.41421 286.7
[M-H]- 812.44377 277.7
[M+Na-2H]- 834.42572 303.7
[M]+ 813.45050 282.7
[M]- 813.45160 282.7
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

No patent data available for this compound.