CID 3003777

Nsc55969

Structural Information

Molecular Formula
C36H54N2O2
SMILES
CC/C(=C(/CC)\C1=CC(=C(C=C1)OCCN(CC)CC)CC=C)/C2=CC(=C(C=C2)OCCN(CC)CC)CC=C
InChI
InChI=1S/C36H54N2O2/c1-9-17-31-27-29(19-21-35(31)39-25-23-37(13-5)14-6)33(11-3)34(12-4)30-20-22-36(32(28-30)18-10-2)40-26-24-38(15-7)16-8/h9-10,19-22,27-28H,1-2,11-18,23-26H2,3-8H3/b34-33+
InChIKey
UTHYNEZJAOCRKI-JEIPZWNWSA-N
Compound name
2-[4-[(E)-4-[4-[2-(diethylamino)ethoxy]-3-prop-2-enylphenyl]hex-3-en-3-yl]-2-prop-2-enylphenoxy]-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.4185 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.42578 250.0
[M+Na]+ 569.40772 249.2
[M-H]- 545.41122 256.2
[M+NH4]+ 564.45232 255.5
[M+K]+ 585.38166 243.8
[M+H-H2O]+ 529.41576 238.1
[M+HCOO]- 591.41670 268.5
[M+CH3COO]- 605.43235 270.5
[M+Na-2H]- 567.39317 240.4
[M]+ 546.41795 258.6
[M]- 546.41905 258.6
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.