CID 362343

Nsc626016

Structural Information

Molecular Formula
C41H65N3O3
SMILES
CCCCCNC(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCN1C=CC(=CC=C2C=CC(=O)C=C2)C=C1
InChI
InChI=1S/C41H65N3O3/c1-2-3-19-32-42-40(46)22-17-13-9-5-4-7-11-15-20-33-43-41(47)23-18-14-10-6-8-12-16-21-34-44-35-30-38(31-36-44)25-24-37-26-28-39(45)29-27-37/h24-31,35-36H,2-23,32-34H2,1H3,(H,42,46)(H,43,47)
InChIKey
AMPDXALGYOGJLP-UHFFFAOYSA-N
Compound name
12-[11-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]pyridin-1-yl]undecanoylamino]-N-pentyldodecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

647.50256 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.50984 272.4
[M+Na]+ 670.49178 265.7
[M-H]- 646.49528 271.7
[M+NH4]+ 665.53638 270.1
[M+K]+ 686.46572 256.2
[M+H-H2O]+ 630.49982 258.6
[M+HCOO]- 692.50076 284.8
[M+CH3COO]- 706.51641 278.1
[M+Na-2H]- 668.47723 262.4
[M]+ 647.50201 276.8
[M]- 647.50311 276.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.