CID 32808

25150-69-0

Structural Information

Molecular Formula
C36H48N4O4
SMILES
C[N+](C)(CC1CCCCC1(C#N)O)C(=O)CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)[N+](C)(C)CC4CCCCC4(C#N)O
InChI
InChI=1S/C36H48N4O4/c1-39(2,23-31-9-5-7-19-35(31,43)25-37)33(41)21-27-11-15-29(16-12-27)30-17-13-28(14-18-30)22-34(42)40(3,4)24-32-10-6-8-20-36(32,44)26-38/h11-18,31-32,43-44H,5-10,19-24H2,1-4H3/q+2
InChIKey
XNLXXNOUDZCRAX-UHFFFAOYSA-N
Compound name
(2-cyano-2-hydroxycyclohexyl)methyl-[2-[4-[4-[2-[(2-cyano-2-hydroxycyclohexyl)methyl-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.36755 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.37483 251.6
[M+Na]+ 623.35677 255.8
[M-H]- 599.36027 256.5
[M+NH4]+ 618.40137 254.0
[M+K]+ 639.33071 238.6
[M+H-H2O]+ 583.36481 237.9
[M+HCOO]- 645.36575 253.1
[M+CH3COO]- 659.38140 257.5
[M+Na-2H]- 621.34222 249.2
[M]+ 600.36700 237.7
[M]- 600.36810 237.7
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.