CID 6373849

Nsc682075

Structural Information

Molecular Formula
C36H46N4O4
SMILES
CN(CC1=CC(=CC(=C1O)CN(C)C)C(=O)/C=C/C2=CC=C(C=C2)/C=C/C(=O)C3=CC(=C(C(=C3)CN(C)C)O)CN(C)C)C
InChI
InChI=1S/C36H46N4O4/c1-37(2)21-29-17-27(18-30(35(29)43)22-38(3)4)33(41)15-13-25-9-11-26(12-10-25)14-16-34(42)28-19-31(23-39(5)6)36(44)32(20-28)24-40(7)8/h9-20,43-44H,21-24H2,1-8H3/b15-13+,16-14+
InChIKey
HDGRMURIUMVBCK-WXUKJITCSA-N
Compound name
(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-[4-[(E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.3519 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.35918 255.8
[M+Na]+ 621.34112 256.0
[M-H]- 597.34462 266.7
[M+NH4]+ 616.38572 258.1
[M+K]+ 637.31506 254.3
[M+H-H2O]+ 581.34916 243.3
[M+HCOO]- 643.35010 275.9
[M+CH3COO]- 657.36575 285.2
[M+Na-2H]- 619.32657 246.4
[M]+ 598.35135 262.2
[M]- 598.35245 262.2
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.