CID 9890390

Am-36

Structural Information

Molecular Formula
C27H39ClN2O2
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CN2CCN(CC2)CC(C3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C27H39ClN2O2/c1-26(2,3)22-15-19(16-23(25(22)32)27(4,5)6)17-29-11-13-30(14-12-29)18-24(31)20-7-9-21(28)10-8-20/h7-10,15-16,24,31-32H,11-14,17-18H2,1-6H3
InChIKey
ZGSFWANJADAZQC-UHFFFAOYSA-N
Compound name
2,6-ditert-butyl-4-[[4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]methyl]phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

10
Patents

458.27002 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.27730 216.6
[M+Na]+ 481.25924 220.4
[M-H]- 457.26274 219.9
[M+NH4]+ 476.30384 222.3
[M+K]+ 497.23318 213.4
[M+H-H2O]+ 441.26728 207.2
[M+HCOO]- 503.26822 219.4
[M+CH3COO]- 517.28387 232.1
[M+Na-2H]- 479.24469 213.6
[M]+ 458.26947 215.9
[M]- 458.27057 215.9
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