Pentose-bound shinorine (C18H28N2O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C[C@@](CC1=NCC(=O)O)(COC2C(C(C(O2)CO)O)O)O)NC(CO)C(=O)O

InChI

InChI=1S/C18H28N2O12/c1-30-15-8(19-4-12(23)24)2-18(29,3-9(15)20-10(5-21)16(27)28)7-31-17-14(26)13(25)11(6-22)32-17/h10-11,13-14,17,20-22,25-26,29H,2-7H2,1H3,(H,23,24)(H,27,28)/t10?,11?,13?,14?,17?,18-/m0/s1

InChIKey

RBCUESXEFFVEOL-LOHAKXRJSA-N

Compound name

2-[[(5R)-3-(carboxymethylimino)-5-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-hydroxy-2-methoxycyclohexen-1-yl]amino]-3-hydroxypropanoic 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]+	465.171476	195.7
[M+Na]+	487.153418	195.6
[M-H]-	463.156924	194.2
[M+NH4]+	482.198023	200.9
[M+K]+	503.127358	197.6
[M+H-H2O]+	447.161460	190.1
[M+HCOO]-	509.162401	205.0
[M+CH3COO]-	523.178051	229.4
[M+Na-2H]-	485.138866	224.9
[M]+	464.16365142	195.9
[M]-	464.16474858	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.171476

195.7

[M+Na]+

487.153418

195.6

[M-H]-

463.156924

194.2

[M+NH4]+

482.198023

200.9

[M+K]+

503.127358

197.6

[M+H-H2O]+

447.161460

190.1

[M+HCOO]-

509.162401

205.0

[M+CH3COO]-

523.178051

229.4

[M+Na-2H]-

485.138866

224.9

[M]+

464.16365142

195.9

[M]-

464.16474858

195.9

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

Pentose-bound shinorine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe