Kijimicin sodium salt (C36H62O11)

Structural Information

Molecular Formula

SMILES

CC1CC(OC1C2(CCC(O2)C3CCC4(O3)C(C(C(C(O4)C(C)C(C(C)C(=O)O)OC)C)OC)C)C)C5(C(CC(O5)(C)C(C)O)C)O

InChI

InChI=1S/C36H62O11/c1-18-16-27(36(40)19(2)17-34(9,47-36)24(7)37)43-31(18)33(8)14-12-25(44-33)26-13-15-35(45-26)23(6)30(42-11)21(4)29(46-35)20(3)28(41-10)22(5)32(38)39/h18-31,37,40H,12-17H2,1-11H3,(H,38,39)

InChIKey

LMRUWMMBMFKQJA-UHFFFAOYSA-N

Compound name

4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

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]+	671.436476	239.8
[M+Na]+	693.418418	241.1
[M-H]-	669.421924	244.7
[M+NH4]+	688.463023	243.0
[M+K]+	709.392358	248.0
[M+H-H2O]+	653.426460	233.2
[M+HCOO]-	715.427401	244.5
[M+CH3COO]-	729.443051	270.9
[M+Na-2H]-	691.403866	257.9
[M]+	670.42865142	249.1
[M]-	670.42974858	249.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.436476

239.8

[M+Na]+

693.418418

241.1

[M-H]-

669.421924

244.7

[M+NH4]+

688.463023

243.0

[M+K]+

709.392358

248.0

[M+H-H2O]+

653.426460

233.2

[M+HCOO]-

715.427401

244.5

[M+CH3COO]-

729.443051

270.9

[M+Na-2H]-

691.403866

257.9

[M]+

670.42865142

249.1

[M]-

670.42974858

249.1

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

Kijimicin sodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe