PubChemLite - Caffeoylferuloylspermidine (C26H33N3O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/C2=CC(=C(C=C2)O)O)O

InChI

InChI=1S/C26H33N3O6/c1-35-24-18-20(6-10-22(24)31)8-12-25(33)28-15-3-2-13-27-14-4-16-29-26(34)11-7-19-5-9-21(30)23(32)17-19/h5-12,17-18,27,30-32H,2-4,13-16H2,1H3,(H,28,33)(H,29,34)/b11-7+,12-8+

InChIKey

YUUGXIVVDZSRNR-MKICQXMISA-N

Compound name

(E)-3-(3,4-dihydroxyphenyl)-N-[3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]butylamino]propyl]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]+	484.24422	217.2
[M+Na]+	506.22616	217.8
[M-H]-	482.22966	218.5
[M+NH4]+	501.27076	221.3
[M+K]+	522.20010	212.5
[M+H-H2O]+	466.23420	206.9
[M+HCOO]-	528.23514	235.7
[M+CH3COO]-	542.25079	240.9
[M+Na-2H]-	504.21161	214.4
[M]+	483.23639	218.3
[M]-	483.23749	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.24422

217.2

[M+Na]+

506.22616

217.8

[M-H]-

482.22966

218.5

[M+NH4]+

501.27076

221.3

[M+K]+

522.20010

212.5

[M+H-H2O]+

466.23420

206.9

[M+HCOO]-

528.23514

235.7

[M+CH3COO]-

542.25079

240.9

[M+Na-2H]-

504.21161

214.4

[M]+

483.23639

218.3

[M]-

483.23749

218.3

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

Caffeoylferuloylspermidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe