CID 16076814

[2-[2-[[2-[1-(1-adamantyl)ethylamino]ethylamino]methyl]phenyl]sulfanylphenyl]methanol

Structural Information

Molecular Formula
C28H38N2OS
SMILES
CC(C12CC3CC(C1)CC(C3)C2)NCCNCC4=CC=CC=C4SC5=CC=CC=C5CO
InChI
InChI=1S/C28H38N2OS/c1-20(28-15-21-12-22(16-28)14-23(13-21)17-28)30-11-10-29-18-24-6-2-4-8-26(24)32-27-9-5-3-7-25(27)19-31/h2-9,20-23,29-31H,10-19H2,1H3
InChIKey
WVVNHSWRHXKKSD-UHFFFAOYSA-N
Compound name
[2-[2-[[2-[1-(1-adamantyl)ethylamino]ethylamino]methyl]phenyl]sulfanylphenyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.27048 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.27776 197.8
[M+Na]+ 473.25970 194.7
[M-H]- 449.26320 194.9
[M+NH4]+ 468.30430 212.1
[M+K]+ 489.23364 189.1
[M+H-H2O]+ 433.26774 188.3
[M+HCOO]- 495.26868 197.6
[M+CH3COO]- 509.28433 200.8
[M+Na-2H]- 471.24515 205.2
[M]+ 450.26993 198.9
[M]- 450.27103 198.9
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.