CID 124692

Lactoquinomycin a

Structural Information

Molecular Formula
C24H27NO8
SMILES
CC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C(OC5C4OC(=O)C5)C)O)N(C)C)O
InChI
InChI=1S/C24H27NO8/c1-9-17-19(24-15(31-9)8-16(26)33-24)22(29)12-6-5-11(21(28)18(12)23(17)30)14-7-13(25(3)4)20(27)10(2)32-14/h5-6,9-10,13-15,20,24,27-28H,7-8H2,1-4H3
InChIKey
NYJGMJFBEVSQNN-UHFFFAOYSA-N
Compound name
5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

31
References

237
Patents

457.17368 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.18096 208.1
[M+Na]+ 480.16290 214.8
[M-H]- 456.16640 217.8
[M+NH4]+ 475.20750 216.8
[M+K]+ 496.13684 215.2
[M+H-H2O]+ 440.17094 201.7
[M+HCOO]- 502.17188 215.4
[M+CH3COO]- 516.18753 243.8
[M+Na-2H]- 478.14835 204.9
[M]+ 457.17313 210.4
[M]- 457.17423 210.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.