PubChemLite - Threo-2,3-bis(3,4-dihydroxybenzyl)succinic acid mono-n-decylamide (C28H39NO7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCNC(=O)[C@H](CC1=CC(=C(C=C1)O)O)[C@@H](CC2=CC(=C(C=C2)O)O)C(=O)O

InChI

InChI=1S/C28H39NO7/c1-2-3-4-5-6-7-8-9-14-29-27(34)21(15-19-10-12-23(30)25(32)17-19)22(28(35)36)16-20-11-13-24(31)26(33)18-20/h10-13,17-18,21-22,30-33H,2-9,14-16H2,1H3,(H,29,34)(H,35,36)/t21-,22-/m1/s1

InChIKey

AUYSQIXSQMQJDG-FGZHOGPDSA-N

Compound name

(2R,3R)-4-(decylamino)-2,3-bis[(3,4-dihydroxyphenyl)methyl]-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]+	502.27992	224.2
[M+Na]+	524.26186	223.2
[M-H]-	500.26536	222.4
[M+NH4]+	519.30646	226.6
[M+K]+	540.23580	219.2
[M+H-H2O]+	484.26990	214.9
[M+HCOO]-	546.27084	234.8
[M+CH3COO]-	560.28649	238.7
[M+Na-2H]-	522.24731	216.2
[M]+	501.27209	225.7
[M]-	501.27319	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.27992

224.2

[M+Na]+

524.26186

223.2

[M-H]-

500.26536

222.4

[M+NH4]+

519.30646

226.6

[M+K]+

540.23580

219.2

[M+H-H2O]+

484.26990

214.9

[M+HCOO]-

546.27084

234.8

[M+CH3COO]-

560.28649

238.7

[M+Na-2H]-

522.24731

216.2

[M]+

501.27209

225.7

[M]-

501.27319

225.7

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

Threo-2,3-bis(3,4-dihydroxybenzyl)succinic acid mono-n-decylamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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