PubChemLite - Tricaffeoyl spermidine (C34H37N3O9)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/C2=CC(=C(C=C2)O)O)C(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O

InChI

InChI=1S/C34H37N3O9/c38-26-10-4-23(20-29(26)41)7-13-32(44)35-16-1-2-18-37(34(46)15-9-25-6-12-28(40)31(43)22-25)19-3-17-36-33(45)14-8-24-5-11-27(39)30(42)21-24/h4-15,20-22,38-43H,1-3,16-19H2,(H,35,44)(H,36,45)/b13-7+,14-8+,15-9+

InChIKey

ZKNHGZHOGBDPIA-ZOWBABNGSA-N

Compound name

(E)-3-(3,4-dihydroxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3,4-dihydroxyphenyl)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]+	632.26028	253.0
[M+Na]+	654.24222	257.5
[M+NH4]+	649.28682	250.5
[M+K]+	670.21616	254.6
[M-H]-	630.24572	253.0
[M+Na-2H]-	652.22767	252.6
[M]+	631.25245	252.4
[M]-	631.25355	252.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.26028

253.0

[M+Na]+

654.24222

257.5

[M+NH4]+

649.28682

250.5

[M+K]+

670.21616

254.6

[M-H]-

630.24572

253.0

[M+Na-2H]-

652.22767

252.6

[M]+

631.25245

252.4

[M]-

631.25355

252.4

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

Tricaffeoyl spermidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe