PubChemLite - Phyllomycin (C20H30N2O9)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	443.20241	218.3
[M+Na]+	465.18435	217.5
[M-H]-	441.18785	217.0
[M+NH4]+	460.22895	217.1
[M+K]+	481.15829	215.7
[M+H-H2O]+	425.19239	208.1
[M+HCOO]-	487.19333	217.3
[M+CH3COO]-	501.20898	217.4
[M+Na-2H]-	463.16980	217.2
[M]+	442.19458	217.0
[M]-	442.19568	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.20241

218.3

[M+Na]+

465.18435

217.5

[M-H]-

441.18785

217.0

[M+NH4]+

460.22895

217.1

[M+K]+

481.15829

215.7

[M+H-H2O]+

425.19239

208.1

[M+HCOO]-

487.19333

217.3

[M+CH3COO]-

501.20898

217.4

[M+Na-2H]-

463.16980

217.2

[M]+

442.19458

217.0

[M]-

442.19568

217.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Phyllomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe