PubChemLite - N1,n10-bis(p-coumaroyl)spermidine (C25H31N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/b14-8+,15-9+

InChIKey

QYBCBMVQSCJMSA-VOMDNODZSA-N

Compound name

(E)-3-(4-hydroxyphenyl)-N-[4-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propylamino]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]+	438.23873	207.7
[M+Na]+	460.22067	208.0
[M-H]-	436.22417	209.9
[M+NH4]+	455.26527	214.2
[M+K]+	476.19461	201.7
[M+H-H2O]+	420.22871	197.5
[M+HCOO]-	482.22965	227.9
[M+CH3COO]-	496.24530	232.6
[M+Na-2H]-	458.20612	206.9
[M]+	437.23090	206.7
[M]-	437.23200	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.23873

207.7

[M+Na]+

460.22067

208.0

[M-H]-

436.22417

209.9

[M+NH4]+

455.26527

214.2

[M+K]+

476.19461

201.7

[M+H-H2O]+

420.22871

197.5

[M+HCOO]-

482.22965

227.9

[M+CH3COO]-

496.24530

232.6

[M+Na-2H]-

458.20612

206.9

[M]+

437.23090

206.7

[M]-

437.23200

206.7

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

N1,n10-bis(p-coumaroyl)spermidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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