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 221.1
[M+Na]+ 547.32546 227.3
[M+NH4]+ 542.37006 222.1
[M+K]+ 563.29940 216.6
[M-H]- 523.32896 214.1
[M+Na-2H]- 545.31091 221.1
[M]+ 524.33569 219.3
[M]- 524.33679 219.3
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.