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 289.5
[M+Na]+ 780.41409 292.4
[M-H]- 756.41759 285.0
[M+NH4]+ 775.45869 289.1
[M+K]+ 796.38803 277.6
[M+H-H2O]+ 740.42213 272.8
[M+HCOO]- 802.42307 289.9
[M+CH3COO]- 816.43872 294.1
[M+Na-2H]- 778.39954 314.4
[M]+ 757.42432 295.3
[M]- 757.42542 295.3
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

patents stripe