PubChemLite - Lactoquinomycin a (C24H27NO8)

Structural Information

Molecular Formula

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

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]+	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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Lactoquinomycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe