CID 3007139

(2r,5s)-3-[(3-amino-3-oxo-propyl)carbamoyl]-1-(4-tert-butylbenzoyl)-5-isobutyl-2-thiazol-2-yl-2h-pyrrole-5-carboxylic acid

Structural Information

Molecular Formula
C27H34N4O5S
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)NCCC(=O)N)C(=O)O
InChI
InChI=1S/C27H34N4O5S/c1-16(2)14-27(25(35)36)15-19(22(33)29-11-10-20(28)32)21(23-30-12-13-37-23)31(27)24(34)17-6-8-18(9-7-17)26(3,4)5/h6-9,12-13,15-16,21H,10-11,14H2,1-5H3,(H2,28,32)(H,29,33)(H,35,36)/t21-,27+/m1/s1
InChIKey
WTHBLNVENKRWSY-ZBLYBZFDSA-N
Compound name
(2R,5S)-3-[(3-amino-3-oxopropyl)carbamoyl]-1-(4-tert-butylbenzoyl)-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

526.225 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.23228 225.5
[M+Na]+ 549.21422 227.4
[M-H]- 525.21772 231.2
[M+NH4]+ 544.25882 232.7
[M+K]+ 565.18816 224.8
[M+H-H2O]+ 509.22226 219.0
[M+HCOO]- 571.22320 234.7
[M+CH3COO]- 585.23885 247.0
[M+Na-2H]- 547.19967 218.6
[M]+ 526.22445 228.9
[M]- 526.22555 228.9
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