Casimiroedine (C21H27N3O6)

Structural Information

Molecular Formula

SMILES

CN(CCC1=CN(C=N1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)/C=C/C3=CC=CC=C3

InChI

InChI=1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+/t16-,18-,19+,20-,21-/m1/s1

InChIKey

CSFQQZOIHVWGMN-BBAXEOEJSA-N

Compound name

(E)-N-methyl-3-phenyl-N-[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazol-4-yl]ethyl]prop-2-enamide

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]+	418.197246	199.7
[M+Na]+	440.179188	202.7
[M-H]-	416.182694	203.4
[M+NH4]+	435.223793	204.9
[M+K]+	456.153128	199.7
[M+H-H2O]+	400.187230	190.2
[M+HCOO]-	462.188171	211.9
[M+CH3COO]-	476.203821	221.9
[M+Na-2H]-	438.164636	195.7
[M]+	417.18942142	198.4
[M]-	417.19051858	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.197246

199.7

[M+Na]+

440.179188

202.7

[M-H]-

416.182694

203.4

[M+NH4]+

435.223793

204.9

[M+K]+

456.153128

199.7

[M+H-H2O]+

400.187230

190.2

[M+HCOO]-

462.188171

211.9

[M+CH3COO]-

476.203821

221.9

[M+Na-2H]-

438.164636

195.7

[M]+

417.18942142

198.4

[M]-

417.19051858

198.4

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

Casimiroedine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe