PubChemLite - N,n-dicaffeoyl-l-lysine (C23H24N2O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C/C(=O)NCCC[C@@H](C(=O)O)NC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O

InChI

InChI=1S/C23H24N2O8/c26-17-7-3-14(12-19(17)28)5-9-21(30)24-11-1-2-16(23(32)33)25-22(31)10-6-15-4-8-18(27)20(29)13-15/h3-10,12-13,16,26-29H,1-2,11H2,(H,24,30)(H,25,31)(H,32,33)/b9-5+,10-6+/t16-/m0/s1

InChIKey

QHSQKDHZROXJOW-HORCOZLCSA-N

Compound name

(2S)-2,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]pentanoic 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]+	457.16054	205.6
[M+Na]+	479.14248	206.7
[M-H]-	455.14598	204.9
[M+NH4]+	474.18708	209.3
[M+K]+	495.11642	202.9
[M+H-H2O]+	439.15052	196.7
[M+HCOO]-	501.15146	219.6
[M+CH3COO]-	515.16711	228.9
[M+Na-2H]-	477.12793	200.8
[M]+	456.15271	203.7
[M]-	456.15381	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.16054

205.6

[M+Na]+

479.14248

206.7

[M-H]-

455.14598

204.9

[M+NH4]+

474.18708

209.3

[M+K]+

495.11642

202.9

[M+H-H2O]+

439.15052

196.7

[M+HCOO]-

501.15146

219.6

[M+CH3COO]-

515.16711

228.9

[M+Na-2H]-

477.12793

200.8

[M]+

456.15271

203.7

[M]-

456.15381

203.7

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

N,n-dicaffeoyl-l-lysine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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