CID 133065604

Phyllomycin

Structural Information

Molecular Formula
C20H30N2O9
SMILES
CC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2CCCC(C2O)NC=O)C)OC(=O)C
InChI
InChI=1S/C20H30N2O9/c1-9-17(31-12(4)24)11(3)30-20(28)15(10(2)29-19(9)27)22-18(26)13-6-5-7-14(16(13)25)21-8-23/h8-11,13-17,25H,5-7H2,1-4H3,(H,21,23)(H,22,26)
InChIKey
JUPZKXOWNKELBU-UHFFFAOYSA-N
Compound name
[3-[(3-formamido-2-hydroxycyclohexanecarbonyl)amino]-2,6,8-trimethyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

442.19513 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.202406 218.3
[M+Na]+ 465.184348 217.5
[M-H]- 441.187854 217.0
[M+NH4]+ 460.228953 217.1
[M+K]+ 481.158288 215.7
[M+H-H2O]+ 425.192390 208.1
[M+HCOO]- 487.193331 217.3
[M+CH3COO]- 501.208981 217.4
[M+Na-2H]- 463.169796 217.2
[M]+ 442.19458142 217.0
[M]- 442.19567858 217.0
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