CID 379589

Nsc664280

Structural Information

Molecular Formula
C24H28N2O6
SMILES
CCOC(=O)C(CC#CC1=CC=C(C=C1)C#CCC(C(=O)OCC)NC(=O)C)NC(=O)C
InChI
InChI=1S/C24H28N2O6/c1-5-31-23(29)21(25-17(3)27)11-7-9-19-13-15-20(16-14-19)10-8-12-22(26-18(4)28)24(30)32-6-2/h13-16,21-22H,5-6,11-12H2,1-4H3,(H,25,27)(H,26,28)
InChIKey
SEVRMINZSVYOHF-UHFFFAOYSA-N
Compound name
ethyl 2-acetamido-5-[4-(4-acetamido-5-ethoxy-5-oxopent-1-ynyl)phenyl]pent-4-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.19473 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.20201 209.2
[M+Na]+ 463.18395 214.0
[M-H]- 439.18745 209.5
[M+NH4]+ 458.22855 214.1
[M+K]+ 479.15789 210.6
[M+H-H2O]+ 423.19199 193.0
[M+HCOO]- 485.19293 214.8
[M+CH3COO]- 499.20858 241.3
[M+Na-2H]- 461.16940 201.7
[M]+ 440.19418 202.6
[M]- 440.19528 202.6
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.