PubChemLite - Nsc677211 (C30H34N4O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C(/C(=O)NCCCCCCCCCCNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N)\C#N)O)O

InChI

InChI=1S/C30H34N4O6/c31-19-23(15-21-9-11-25(35)27(37)17-21)29(39)33-13-7-5-3-1-2-4-6-8-14-34-30(40)24(20-32)16-22-10-12-26(36)28(38)18-22/h9-12,15-18,35-38H,1-8,13-14H2,(H,33,39)(H,34,40)/b23-15+,24-16+

InChIKey

UXBLTQHRJBAYNB-DFEHQXHXSA-N

Compound name

(E)-2-cyano-N-[10-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]decyl]-3-(3,4-dihydroxyphenyl)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]+	547.25514	233.7
[M+Na]+	569.23708	236.8
[M-H]-	545.24058	233.0
[M+NH4]+	564.28168	233.8
[M+K]+	585.21102	231.7
[M+H-H2O]+	529.24512	216.3
[M+HCOO]-	591.24606	238.6
[M+CH3COO]-	605.26171	257.5
[M+Na-2H]-	567.22253	225.2
[M]+	546.24731	224.4
[M]-	546.24841	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.25514

233.7

[M+Na]+

569.23708

236.8

[M-H]-

545.24058

233.0

[M+NH4]+

564.28168

233.8

[M+K]+

585.21102

231.7

[M+H-H2O]+

529.24512

216.3

[M+HCOO]-

591.24606

238.6

[M+CH3COO]-

605.26171

257.5

[M+Na-2H]-

567.22253

225.2

[M]+

546.24731

224.4

[M]-

546.24841

224.4

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

Nsc677211

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe