CID 167520

16224-36-5

Structural Information

Molecular Formula
C27H44N4O2
SMILES
CC(C)(C1=CC(=C(C(=C1)CN(C)C)O)CN(C)C)C2=CC(=C(C(=C2)CN(C)C)O)CN(C)C
InChI
InChI=1S/C27H44N4O2/c1-27(2,23-11-19(15-28(3)4)25(32)20(12-23)16-29(5)6)24-13-21(17-30(7)8)26(33)22(14-24)18-31(9)10/h11-14,32-33H,15-18H2,1-10H3
InChIKey
LLIYAFSMVQLZQF-UHFFFAOYSA-N
Compound name
4-[2-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]propan-2-yl]-2,6-bis[(dimethylamino)methyl]phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

15
Patents

456.34644 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.35372 220.4
[M+Na]+ 479.33566 223.0
[M-H]- 455.33916 229.4
[M+NH4]+ 474.38026 229.9
[M+K]+ 495.30960 223.0
[M+H-H2O]+ 439.34370 210.5
[M+HCOO]- 501.34464 241.8
[M+CH3COO]- 515.36029 261.0
[M+Na-2H]- 477.32111 216.2
[M]+ 456.34589 227.0
[M]- 456.34699 227.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe