PubChemLite - N(1),n(8)-bis(sinapoyl)-spermidine(1+) (C29H39N3O8)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)OC

InChI

InChI=1S/C29H39N3O8/c1-37-22-16-20(17-23(38-2)28(22)35)8-10-26(33)31-14-6-5-12-30-13-7-15-32-27(34)11-9-21-18-24(39-3)29(36)25(19-21)40-4/h8-11,16-19,30,35-36H,5-7,12-15H2,1-4H3,(H,31,33)(H,32,34)/b10-8+,11-9+

InChIKey

PMOOGLRNGWRADJ-GFULKKFKSA-N

Compound name

(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)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]+	558.28102	234.9
[M+Na]+	580.26296	235.6
[M-H]-	556.26646	237.6
[M+NH4]+	575.30756	236.9
[M+K]+	596.23690	232.7
[M+H-H2O]+	540.27100	223.6
[M+HCOO]-	602.27194	254.0
[M+CH3COO]-	616.28759	258.8
[M+Na-2H]-	578.24841	230.2
[M]+	557.27319	242.3
[M]-	557.27429	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.28102

234.9

[M+Na]+

580.26296

235.6

[M-H]-

556.26646

237.6

[M+NH4]+

575.30756

236.9

[M+K]+

596.23690

232.7

[M+H-H2O]+

540.27100

223.6

[M+HCOO]-

602.27194

254.0

[M+CH3COO]-

616.28759

258.8

[M+Na-2H]-

578.24841

230.2

[M]+

557.27319

242.3

[M]-

557.27429

242.3

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

N(1),n(8)-bis(sinapoyl)-spermidine(1+)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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