CID 44150274

97552-63-1

Structural Information

Molecular Formula
C47H52N4O4
SMILES
CC(C)(C1=CC=C(C=C1)OCC(CNC2=CC=C(C=C2)CC3=CC=C(C=C3)N)O)C4=CC=C(C=C4)OCC(CNC5=CC=C(C=C5)CC6=CC=C(C=C6)N)O
InChI
InChI=1S/C47H52N4O4/c1-47(2,37-11-23-45(24-12-37)54-31-43(52)29-50-41-19-7-35(8-20-41)27-33-3-15-39(48)16-4-33)38-13-25-46(26-14-38)55-32-44(53)30-51-42-21-9-36(10-22-42)28-34-5-17-40(49)18-6-34/h3-26,43-44,50-53H,27-32,48-49H2,1-2H3
InChIKey
JVBXZQJFONRBGP-UHFFFAOYSA-N
Compound name
1-[4-[(4-aminophenyl)methyl]anilino]-3-[4-[2-[4-[3-[4-[(4-aminophenyl)methyl]anilino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.39886 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.40614 270.9
[M+Na]+ 759.38808 266.2
[M-H]- 735.39158 282.1
[M+NH4]+ 754.43268 262.4
[M+K]+ 775.36202 261.0
[M+H-H2O]+ 719.39612 255.0
[M+HCOO]- 781.39706 284.1
[M+CH3COO]- 795.41271 292.8
[M+Na-2H]- 757.37353 268.4
[M]+ 736.39831 267.6
[M]- 736.39941 267.6
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.