CID 166503

78181-99-4

Structural Information

Molecular Formula
C35H46N5O4
SMILES
CCN(CC)C1=CC=C(C=C1)C=C(C#N)C(=O)OCCC[N+](C)(C)CCOC(=O)C(=CC2=CC=C(C=C2)N(CC)CC)C#N
InChI
InChI=1S/C35H46N5O4/c1-7-38(8-2)32-16-12-28(13-17-32)24-30(26-36)34(41)43-22-11-20-40(5,6)21-23-44-35(42)31(27-37)25-29-14-18-33(19-15-29)39(9-3)10-4/h12-19,24-25H,7-11,20-23H2,1-6H3/q+1
InChIKey
LOIBKNKBFZKAQY-UHFFFAOYSA-N
Compound name
2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

600.355 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.36228 248.2
[M+Na]+ 623.34422 250.0
[M-H]- 599.34772 252.0
[M+NH4]+ 618.38882 249.1
[M+K]+ 639.31816 242.5
[M+H-H2O]+ 583.35226 230.5
[M+HCOO]- 645.35320 256.0
[M+CH3COO]- 659.36885 270.4
[M+Na-2H]- 621.32967 241.5
[M]+ 600.35445 242.8
[M]- 600.35555 242.8
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.