CID 34092

28003-33-0

Structural Information

Molecular Formula
C40H52N4O6
SMILES
CC(=O)OC1(CCCCC1C[N+](C)(C)C(=O)CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)[N+](C)(C)CC4CCCCC4(C#N)OC(=O)C)C#N
InChI
InChI=1S/C40H52N4O6/c1-29(45)49-39(27-41)21-9-7-11-35(39)25-43(3,4)37(47)23-31-13-17-33(18-14-31)34-19-15-32(16-20-34)24-38(48)44(5,6)26-36-12-8-10-22-40(36,28-42)50-30(2)46/h13-20,35-36H,7-12,21-26H2,1-6H3/q+2
InChIKey
ZWUAOCYTLQQVQT-UHFFFAOYSA-N
Compound name
(2-acetyloxy-2-cyanocyclohexyl)methyl-[2-[4-[4-[2-[(2-acetyloxy-2-cyanocyclohexyl)methyl-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.3887 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.39598 263.3
[M+Na]+ 707.37792 266.3
[M-H]- 683.38142 269.0
[M+NH4]+ 702.42252 263.9
[M+K]+ 723.35186 250.8
[M+H-H2O]+ 667.38596 249.0
[M+HCOO]- 729.38690 264.8
[M+CH3COO]- 743.40255 268.5
[M+Na-2H]- 705.36337 259.6
[M]+ 684.38815 252.1
[M]- 684.38925 252.1
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.