CID 6444330

Lactenocin

Structural Information

Molecular Formula
C38H63NO14
SMILES
CCC1C(/C=C(/C=C\C(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CC=O)C)\C)COC3C(C(C(C(O3)C)O)O)OC
InChI
InChI=1S/C38H63NO14/c1-10-28-25(18-49-38-36(48-9)34(47)32(45)23(6)51-38)15-19(2)11-12-26(41)20(3)16-24(13-14-40)35(21(4)27(42)17-29(43)52-28)53-37-33(46)30(39(7)8)31(44)22(5)50-37/h11-12,14-15,20-25,27-28,30-38,42,44-47H,10,13,16-18H2,1-9H3/b12-11-,19-15+
InChIKey
CFMSCYSETWZXRS-BDXFUOSDSA-N
Compound name
2-[(11Z,13E)-15-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxymethyl]-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

757.42487 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.43215 276.1
[M+Na]+ 780.41409 275.3
[M+NH4]+ 775.45869 275.2
[M+K]+ 796.38803 278.7
[M-H]- 756.41759 268.6
[M+Na-2H]- 778.39954 294.1
[M]+ 757.42432 273.7
[M]- 757.42542 273.7
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.