CID 16077412

[5-(3,5-dimethylphenyl)sulfanyl-4-isopropyl-1-(4-pyridylmethyl)pyrrol-3-yl]methanol

Structural Information

Molecular Formula
C22H26N2OS
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=CN2CC3=CC=NC=C3)CO)C(C)C)C
InChI
InChI=1S/C22H26N2OS/c1-15(2)21-19(14-25)13-24(12-18-5-7-23-8-6-18)22(21)26-20-10-16(3)9-17(4)11-20/h5-11,13,15,25H,12,14H2,1-4H3
InChIKey
KFDCDFYZPYQRSE-UHFFFAOYSA-N
Compound name
[5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.17657 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.18385 189.3
[M+Na]+ 389.16579 198.0
[M-H]- 365.16929 196.0
[M+NH4]+ 384.21039 201.5
[M+K]+ 405.13973 190.9
[M+H-H2O]+ 349.17383 180.5
[M+HCOO]- 411.17477 203.4
[M+CH3COO]- 425.19042 199.2
[M+Na-2H]- 387.15124 185.1
[M]+ 366.17602 193.8
[M]- 366.17712 193.8
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

No patent data available for this compound.