CID 34100

Ammonium, (terephthaloyldimethylene)bis(((2-cyano-2-hydroxycyclohexyl)methyl)dimethyl-, dibromide

Structural Information

Molecular Formula
C30H44N4O4
SMILES
C[N+](C)(CC1CCCCC1(C#N)O)CC(=O)C2=CC=C(C=C2)C(=O)C[N+](C)(C)CC3CCCCC3(C#N)O
InChI
InChI=1S/C30H44N4O4/c1-33(2,17-25-9-5-7-15-29(25,37)21-31)19-27(35)23-11-13-24(14-12-23)28(36)20-34(3,4)18-26-10-6-8-16-30(26,38)22-32/h11-14,25-26,37-38H,5-10,15-20H2,1-4H3/q+2
InChIKey
VHFRQSJBLQWQDD-UHFFFAOYSA-N
Compound name
(2-cyano-2-hydroxycyclohexyl)methyl-[2-[4-[2-[(2-cyano-2-hydroxycyclohexyl)methyl-dimethylazaniumyl]acetyl]phenyl]-2-oxoethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.33624 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.34352 231.4
[M+Na]+ 547.32546 235.7
[M-H]- 523.32896 235.7
[M+NH4]+ 542.37006 236.3
[M+K]+ 563.29940 220.6
[M+H-H2O]+ 507.33350 219.3
[M+HCOO]- 569.33444 233.8
[M+CH3COO]- 583.35009 249.3
[M+Na-2H]- 545.31091 230.7
[M]+ 524.33569 218.1
[M]- 524.33679 218.1
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.