PubChemLite - Schembl29884399 (C26H26N2O6)

Structural Information

Molecular Formula

SMILES

C1C(=C(C(=O)C1)NC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)NC2=C(CCC2=O)O)O

InChI

InChI=1S/C26H26N2O6/c29-19-15-16-20(30)25(19)27-23(33)13-11-9-7-5-3-1-2-4-6-8-10-12-14-24(34)28-26-21(31)17-18-22(26)32/h1-14,29,31H,15-18H2,(H,27,33)(H,28,34)/b2-1+,5-3+,6-4+,9-7+,10-8+,13-11+,14-12+

InChIKey

FDIGYVFQUOGCIQ-JCSPMBIZSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E)-N,N'-bis(2-hydroxy-5-oxocyclopenten-1-yl)hexadeca-2,4,6,8,10,12,14-heptaenediamide

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]+	463.18636	213.9
[M+Na]+	485.16830	215.9
[M-H]-	461.17180	216.6
[M+NH4]+	480.21290	223.4
[M+K]+	501.14224	207.1
[M+H-H2O]+	445.17634	206.6
[M+HCOO]-	507.17728	232.9
[M+CH3COO]-	521.19293	229.7
[M+Na-2H]-	483.15375	205.4
[M]+	462.17853	210.9
[M]-	462.17963	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.18636

213.9

[M+Na]+

485.16830

215.9

[M-H]-

461.17180

216.6

[M+NH4]+

480.21290

223.4

[M+K]+

501.14224

207.1

[M+H-H2O]+

445.17634

206.6

[M+HCOO]-

507.17728

232.9

[M+CH3COO]-

521.19293

229.7

[M+Na-2H]-

483.15375

205.4

[M]+

462.17853

210.9

[M]-

462.17963

210.9

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

Schembl29884399

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe