CID 16077422

Chembl3609718

Structural Information

Molecular Formula
C23H27N3O2S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=CN2CC3=CC=NC=C3)COC(=O)N)C(C)C)C
InChI
InChI=1S/C23H27N3O2S/c1-15(2)21-19(14-28-23(24)27)13-26(12-18-5-7-25-8-6-18)22(21)29-20-10-16(3)9-17(4)11-20/h5-11,13,15H,12,14H2,1-4H3,(H2,24,27)
InChIKey
QOTPDACZRBCCQR-UHFFFAOYSA-N
Compound name
[5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

409.1824 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.18968 201.1
[M+Na]+ 432.17162 208.5
[M-H]- 408.17512 208.5
[M+NH4]+ 427.21622 211.3
[M+K]+ 448.14556 202.3
[M+H-H2O]+ 392.17966 191.6
[M+HCOO]- 454.18060 216.0
[M+CH3COO]- 468.19625 227.8
[M+Na-2H]- 430.15707 195.8
[M]+ 409.18185 206.1
[M]- 409.18295 206.1
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.