CID 11177350

Chembl215848

Structural Information

Molecular Formula
C23H26N2O3S
SMILES
CN(C)C(=O)CN1C(=C(C2=C1SC(=C2)C(=O)O)C3CCCCC3)C4=CC=CC=C4
InChI
InChI=1S/C23H26N2O3S/c1-24(2)19(26)14-25-21(16-11-7-4-8-12-16)20(15-9-5-3-6-10-15)17-13-18(23(27)28)29-22(17)25/h4,7-8,11-13,15H,3,5-6,9-10,14H2,1-2H3,(H,27,28)
InChIKey
OFQMOHBSPCNHAT-UHFFFAOYSA-N
Compound name
4-cyclohexyl-6-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

410.1664 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.17368 199.5
[M+Na]+ 433.15562 204.9
[M-H]- 409.15912 209.3
[M+NH4]+ 428.20022 213.4
[M+K]+ 449.12956 200.7
[M+H-H2O]+ 393.16366 192.3
[M+HCOO]- 455.16460 213.6
[M+CH3COO]- 469.18025 208.7
[M+Na-2H]- 431.14107 193.9
[M]+ 410.16585 202.1
[M]- 410.16695 202.1
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

patents stripe