PubChemLite - Lysine, n~2~,n~6~-bis[(2e)-3-(3,4,5-trihydroxyphenyl)-1-oxo-2-propenyl]-, methyl ester (C25H28N2O10)

Structural Information

Molecular Formula

SMILES

COC(=O)C(CCCCNC(=O)/C=C/C1=CC(=C(C(=C1)O)O)O)NC(=O)/C=C/C2=CC(=C(C(=C2)O)O)O

InChI

InChI=1S/C25H28N2O10/c1-37-25(36)16(27-22(33)8-6-15-12-19(30)24(35)20(31)13-15)4-2-3-9-26-21(32)7-5-14-10-17(28)23(34)18(29)11-14/h5-8,10-13,16,28-31,34-35H,2-4,9H2,1H3,(H,26,32)(H,27,33)/b7-5+,8-6+

InChIKey

LIJZXDMWROUDLW-KQQUZDAGSA-N

Compound name

methyl 2,6-bis[[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]hexanoate

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]+	517.18168	218.4
[M+Na]+	539.16362	219.1
[M-H]-	515.16712	216.6
[M+NH4]+	534.20822	219.2
[M+K]+	555.13756	216.7
[M+H-H2O]+	499.17166	209.1
[M+HCOO]-	561.17260	230.3
[M+CH3COO]-	575.18825	240.5
[M+Na-2H]-	537.14907	211.4
[M]+	516.17385	218.9
[M]-	516.17495	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.18168

218.4

[M+Na]+

539.16362

219.1

[M-H]-

515.16712

216.6

[M+NH4]+

534.20822

219.2

[M+K]+

555.13756

216.7

[M+H-H2O]+

499.17166

209.1

[M+HCOO]-

561.17260

230.3

[M+CH3COO]-

575.18825

240.5

[M+Na-2H]-

537.14907

211.4

[M]+

516.17385

218.9

[M]-

516.17495

218.9

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

Lysine, n~2~,n~6~-bis[(2e)-3-(3,4,5-trihydroxyphenyl)-1-oxo-2-propenyl]-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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