PubChemLite - Trihydroxyferuloyl spermidine (C37H43N3O12)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)O)/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)O)C(=O)/C=C/C3=CC(=C(C(=C3)OC)O)O

InChI

InChI=1S/C37H43N3O12/c1-50-29-20-23(17-26(41)35(29)47)7-10-32(44)38-13-4-5-15-40(34(46)12-9-25-19-28(43)37(49)31(22-25)52-3)16-6-14-39-33(45)11-8-24-18-27(42)36(48)30(21-24)51-2/h7-12,17-22,41-43,47-49H,4-6,13-16H2,1-3H3,(H,38,44)(H,39,45)/b10-7+,11-8+,12-9+

InChIKey

YVLXSHWZFBDIEL-SRDSWEMOSA-N

Compound name

(E)-3-(3,4-dihydroxy-5-methoxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide

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]+	722.29195	258.4
[M+Na]+	744.27389	263.6
[M-H]-	720.27739	259.1
[M+NH4]+	739.31849	261.2
[M+K]+	760.24783	253.9
[M+H-H2O]+	704.28193	240.4
[M+HCOO]-	766.28287	262.4
[M+CH3COO]-	780.29852	286.3
[M+Na-2H]-	742.25934	286.2
[M]+	721.28412	281.8
[M]-	721.28522	281.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

722.29195

258.4

[M+Na]+

744.27389

263.6

[M-H]-

720.27739

259.1

[M+NH4]+

739.31849

261.2

[M+K]+

760.24783

253.9

[M+H-H2O]+

704.28193

240.4

[M+HCOO]-

766.28287

262.4

[M+CH3COO]-

780.29852

286.3

[M+Na-2H]-

742.25934

286.2

[M]+

721.28412

281.8

[M]-

721.28522

281.8

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

Trihydroxyferuloyl spermidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe