CID 109238

Einecs 269-366-9

Structural Information

Molecular Formula
C29H50N6O4
SMILES
CC(C)(C1=CC=C(C=C1)OCC(CN(CCN)CCN)O)C2=CC=C(C=C2)OCC(CN(CCN)CCN)O
InChI
InChI=1S/C29H50N6O4/c1-29(2,23-3-7-27(8-4-23)38-21-25(36)19-34(15-11-30)16-12-31)24-5-9-28(10-6-24)39-22-26(37)20-35(17-13-32)18-14-33/h3-10,25-26,36-37H,11-22,30-33H2,1-2H3
InChIKey
FYGFNBBAJLHGHA-UHFFFAOYSA-N
Compound name
1-[bis(2-aminoethyl)amino]-3-[4-[2-[4-[3-[bis(2-aminoethyl)amino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.38934 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.39662 238.5
[M+Na]+ 569.37856 239.2
[M+NH4]+ 564.42316 239.5
[M+K]+ 585.35250 236.8
[M-H]- 545.38206 241.1
[M+Na-2H]- 567.36401 238.8
[M]+ 546.38879 238.4
[M]- 546.38989 238.4
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.