CID 54673176

Cadisegliatin

Structural Information

Molecular Formula
C21H33N3O4S2
SMILES
CCCOC1CCC(CC1)N(C2CCCCC2)C(=O)NC3=NC=C(S3)SCC(=O)O
InChI
InChI=1S/C21H33N3O4S2/c1-2-12-28-17-10-8-16(9-11-17)24(15-6-4-3-5-7-15)21(27)23-20-22-13-19(30-20)29-14-18(25)26/h13,15-17H,2-12,14H2,1H3,(H,25,26)(H,22,23,27)
InChIKey
HPGJSAAUJGAMLV-UHFFFAOYSA-N
Compound name
2-[[2-[[cyclohexyl-(4-propoxycyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

215
Patents

455.19125 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.19853 203.8
[M+Na]+ 478.18047 201.9
[M-H]- 454.18397 208.6
[M+NH4]+ 473.22507 211.9
[M+K]+ 494.15441 198.1
[M+H-H2O]+ 438.18851 195.4
[M+HCOO]- 500.18945 208.0
[M+CH3COO]- 514.20510 231.2
[M+Na-2H]- 476.16592 198.0
[M]+ 455.19070 201.1
[M]- 455.19180 201.1
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