PubChemLite - Isoarterenol d-bitartrate (C16H19NO13)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1[C@@H](CN)O)OC(=O)[C@@H]([C@H](C(=O)O)O)O)OC(=O)[C@@H]([C@H](C(=O)O)O)O

InChI

InChI=1S/C16H19NO13/c17-4-6(18)5-1-2-7(29-15(27)11(21)9(19)13(23)24)8(3-5)30-16(28)12(22)10(20)14(25)26/h1-3,6,9-12,18-22H,4,17H2,(H,23,24)(H,25,26)/t6-,9-,10-,11-,12-/m1/s1

InChIKey

GKHRXZVEZGXKRY-NJOIIQIHSA-N

Compound name

(2R,3R)-4-[4-[(1S)-2-amino-1-hydroxyethyl]-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxyphenoxy]-2,3-dihydroxy-4-oxobutanoic 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]+	434.09291	185.8
[M+Na]+	456.07485	184.3
[M-H]-	432.07835	194.6
[M+NH4]+	451.11945	189.3
[M+K]+	472.04879	188.5
[M+H-H2O]+	416.08289	178.5
[M+HCOO]-	478.08383	176.7
[M+CH3COO]-	492.09948	219.8
[M+Na-2H]-	454.06030	176.2
[M]+	433.08508	178.2
[M]-	433.08618	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.09291

185.8

[M+Na]+

456.07485

184.3

[M-H]-

432.07835

194.6

[M+NH4]+

451.11945

189.3

[M+K]+

472.04879

188.5

[M+H-H2O]+

416.08289

178.5

[M+HCOO]-

478.08383

176.7

[M+CH3COO]-

492.09948

219.8

[M+Na-2H]-

454.06030

176.2

[M]+

433.08508

178.2

[M]-

433.08618

178.2

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

Isoarterenol d-bitartrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe