PubChemLite - Lactoquinomycin b (C24H27NO9)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)C45C6C(CC(=O)O6)OC(C4(C3=O)O5)C)O)N(C)C)O

InChI

InChI=1S/C24H27NO9/c1-9-18(27)13(25(3)4)7-14(31-9)11-5-6-12-17(19(11)28)21(30)23-10(2)32-15-8-16(26)33-22(15)24(23,34-23)20(12)29/h5-6,9-10,13-15,18,22,27-28H,7-8H2,1-4H3

InChIKey

UKGUMAYTBDAONQ-UHFFFAOYSA-N

Compound name

5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-17-methyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-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]+	474.17586	203.3
[M+Na]+	496.15780	212.4
[M-H]-	472.16130	215.8
[M+NH4]+	491.20240	209.3
[M+K]+	512.13174	214.6
[M+H-H2O]+	456.16584	198.4
[M+HCOO]-	518.16678	207.2
[M+CH3COO]-	532.18243	211.8
[M+Na-2H]-	494.14325	204.2
[M]+	473.16803	210.7
[M]-	473.16913	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.17586

203.3

[M+Na]+

496.15780

212.4

[M-H]-

472.16130

215.8

[M+NH4]+

491.20240

209.3

[M+K]+

512.13174

214.6

[M+H-H2O]+

456.16584

198.4

[M+HCOO]-

518.16678

207.2

[M+CH3COO]-

532.18243

211.8

[M+Na-2H]-

494.14325

204.2

[M]+

473.16803

210.7

[M]-

473.16913

210.7

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

Lactoquinomycin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe