CID 365091

Nsc632116

Structural Information

Molecular Formula
C21H38N4O2
SMILES
CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)NCCN)NCCN
InChI
InChI=1S/C21H38N4O2/c1-2-3-4-5-6-7-8-9-10-11-17-20(25-15-13-23)19(26)16-18(21(17)27)24-14-12-22/h16,24-25H,2-15,22-23H2,1H3
InChIKey
LSNYMKOXTPIKMR-UHFFFAOYSA-N
Compound name
2,5-bis(2-aminoethylamino)-3-undecylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.29947 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.30675 195.7
[M+Na]+ 401.28869 197.5
[M-H]- 377.29219 196.7
[M+NH4]+ 396.33329 206.4
[M+K]+ 417.26263 192.5
[M+H-H2O]+ 361.29673 186.5
[M+HCOO]- 423.29767 218.2
[M+CH3COO]- 437.31332 234.5
[M+Na-2H]- 399.27414 193.2
[M]+ 378.29892 196.4
[M]- 378.30002 196.4
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.