CID 6536

Triparanol

Structural Information

Molecular Formula
C27H32ClNO2
SMILES
CCN(CC)CCOC1=CC=C(C=C1)C(CC2=CC=C(C=C2)Cl)(C3=CC=C(C=C3)C)O
InChI
InChI=1S/C27H32ClNO2/c1-4-29(5-2)18-19-31-26-16-12-24(13-17-26)27(30,23-10-6-21(3)7-11-23)20-22-8-14-25(28)15-9-22/h6-17,30H,4-5,18-20H2,1-3H3
InChIKey
SYHDSBBKRLVLFF-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

419
References

3230
Patents

437.21216 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.21944 210.6
[M+Na]+ 460.20138 215.3
[M-H]- 436.20488 219.2
[M+NH4]+ 455.24598 220.3
[M+K]+ 476.17532 208.6
[M+H-H2O]+ 420.20942 200.7
[M+HCOO]- 482.21036 225.9
[M+CH3COO]- 496.22601 233.6
[M+Na-2H]- 458.18683 211.4
[M]+ 437.21161 216.0
[M]- 437.21271 216.0
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