CID 3007143

Schembl6480435

Structural Information

Molecular Formula
C31H41N3O4S
SMILES
CC(C)C[C@]1(C=C([C@@H](N1C(=O)C2=CC=C(C=C2)C(C)(C)C)C3=NC=CS3)C(=O)NCC4CCCCC4)C(=O)O
InChI
InChI=1S/C31H41N3O4S/c1-20(2)17-31(29(37)38)18-24(26(35)33-19-21-9-7-6-8-10-21)25(27-32-15-16-39-27)34(31)28(36)22-11-13-23(14-12-22)30(3,4)5/h11-16,18,20-21,25H,6-10,17,19H2,1-5H3,(H,33,35)(H,37,38)/t25-,31+/m1/s1
InChIKey
UYCWRTTZXHEQPH-NJHZRGNWSA-N
Compound name
(2R,5S)-1-(4-tert-butylbenzoyl)-3-(cyclohexylmethylcarbamoyl)-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-2H-pyrrole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

551.2818 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.28908 233.3
[M+Na]+ 574.27102 233.3
[M-H]- 550.27452 241.1
[M+NH4]+ 569.31562 239.7
[M+K]+ 590.24496 229.6
[M+H-H2O]+ 534.27906 225.8
[M+HCOO]- 596.28000 238.7
[M+CH3COO]- 610.29565 248.6
[M+Na-2H]- 572.25647 224.5
[M]+ 551.28125 233.1
[M]- 551.28235 233.1
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

patents stripe