PubChemLite - Rhizocin (C20H35NO13)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)NC3C=C(C(C(C3O)O)O)CO)O

InChI

InChI=1S/C20H35NO13/c1-5-10(24)9(21-7-2-6(3-22)11(25)15(29)12(7)26)14(28)17(31)19(5)34-20-18(32)16(30)13(27)8(4-23)33-20/h2,5,7-32H,3-4H2,1H3

InChIKey

PJASXVPPJJZEIB-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-methyl-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxyoxane-3,4,5-triol

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]+	498.21813	207.0
[M+Na]+	520.20007	209.1
[M-H]-	496.20357	199.4
[M+NH4]+	515.24467	206.7
[M+K]+	536.17401	207.7
[M+H-H2O]+	480.20811	196.3
[M+HCOO]-	542.20905	209.2
[M+CH3COO]-	556.22470	235.7
[M+Na-2H]-	518.18552	232.3
[M]+	497.21030	207.0
[M]-	497.21140	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.21813

207.0

[M+Na]+

520.20007

209.1

[M-H]-

496.20357

199.4

[M+NH4]+

515.24467

206.7

[M+K]+

536.17401

207.7

[M+H-H2O]+

480.20811

196.3

[M+HCOO]-

542.20905

209.2

[M+CH3COO]-

556.22470

235.7

[M+Na-2H]-

518.18552

232.3

[M]+

497.21030

207.0

[M]-

497.21140

207.0

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

Rhizocin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe