PubChemLite - 2,5-bis[[(e)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentanoic acid (C23H24N2O10)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)/C=C/C(=O)NCCCC(C(=O)O)NC(=O)/C=C/C2=CC(=C(C(=C2)O)O)O

InChI

InChI=1S/C23H24N2O10/c26-15-8-12(9-16(27)21(15)32)3-5-19(30)24-7-1-2-14(23(34)35)25-20(31)6-4-13-10-17(28)22(33)18(29)11-13/h3-6,8-11,14,26-29,32-33H,1-2,7H2,(H,24,30)(H,25,31)(H,34,35)/b5-3+,6-4+

InChIKey

FTMJLJSCPKEDKW-GGWOSOGESA-N

Compound name

2,5-bis[[(E)-3-(3,4,5-trihydroxyphenyl)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]+	489.15038	209.9
[M+Na]+	511.13232	211.0
[M-H]-	487.13582	207.2
[M+NH4]+	506.17692	211.2
[M+K]+	527.10626	208.4
[M+H-H2O]+	471.14036	201.1
[M+HCOO]-	533.14130	221.1
[M+CH3COO]-	547.15695	233.9
[M+Na-2H]-	509.11777	203.4
[M]+	488.14255	208.1
[M]-	488.14365	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.15038

209.9

[M+Na]+

511.13232

211.0

[M-H]-

487.13582

207.2

[M+NH4]+

506.17692

211.2

[M+K]+

527.10626

208.4

[M+H-H2O]+

471.14036

201.1

[M+HCOO]-

533.14130

221.1

[M+CH3COO]-

547.15695

233.9

[M+Na-2H]-

509.11777

203.4

[M]+

488.14255

208.1

[M]-

488.14365

208.1

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

2,5-bis[[(e)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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