PubChemLite - Nsc626015 (C36H54N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=O)C=CC1=CC=C2C=CN(C=C2)CCCCCCCCCCC(=O)NCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C36H54N2O4/c39-34-24-22-32(23-25-34)20-21-33-26-30-38(31-27-33)29-17-13-9-5-3-6-10-14-18-35(40)37-28-16-12-8-4-1-2-7-11-15-19-36(41)42/h20-27,30-31H,1-19,28-29H2,(H,37,40)(H,41,42)

InChIKey

SDXIWTLEQGIJNU-UHFFFAOYSA-N

Compound name

12-[11-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]pyridin-1-yl]undecanoylamino]dodecanoic acid

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]+	579.41568	252.2
[M+Na]+	601.39762	247.9
[M-H]-	577.40112	251.2
[M+NH4]+	596.44222	252.3
[M+K]+	617.37156	239.2
[M+H-H2O]+	561.40566	239.7
[M+HCOO]-	623.40660	263.9
[M+CH3COO]-	637.42225	259.2
[M+Na-2H]-	599.38307	243.6
[M]+	578.40785	255.2
[M]-	578.40895	255.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.41568

252.2

[M+Na]+

601.39762

247.9

[M-H]-

577.40112

251.2

[M+NH4]+

596.44222

252.3

[M+K]+

617.37156

239.2

[M+H-H2O]+

561.40566

239.7

[M+HCOO]-

623.40660

263.9

[M+CH3COO]-

637.42225

259.2

[M+Na-2H]-

599.38307

243.6

[M]+

578.40785

255.2

[M]-

578.40895

255.2

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

Nsc626015

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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