CID 110602

68568-82-1

Structural Information

Molecular Formula
C49H79N3O3
SMILES
CCCCCCCCC1=CC(=C(C=C1)O)CNCCN(CCNCC2=C(C=CC(=C2)CCCCCCCC)O)CC3=C(C=CC(=C3)CCCCCCCC)O
InChI
InChI=1S/C49H79N3O3/c1-4-7-10-13-16-19-22-41-25-28-47(53)44(35-41)38-50-31-33-52(40-46-37-43(27-30-49(46)55)24-21-18-15-12-9-6-3)34-32-51-39-45-36-42(26-29-48(45)54)23-20-17-14-11-8-5-2/h25-30,35-37,50-51,53-55H,4-24,31-34,38-40H2,1-3H3
InChIKey
MXVUTWXVYYKUDJ-UHFFFAOYSA-N
Compound name
2-[[2-[(2-hydroxy-5-octylphenyl)methyl-[2-[(2-hydroxy-5-octylphenyl)methylamino]ethyl]amino]ethylamino]methyl]-4-octylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.6121 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.61938 299.8
[M+Na]+ 780.60132 292.5
[M-H]- 756.60482 301.4
[M+NH4]+ 775.64592 293.3
[M+K]+ 796.57526 283.5
[M+H-H2O]+ 740.60936 284.7
[M+HCOO]- 802.61030 312.3
[M+CH3COO]- 816.62595 302.9
[M+Na-2H]- 778.58677 288.3
[M]+ 757.61155 307.6
[M]- 757.61265 307.6
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.