CID 3007136

(2r,5s)-1-(4-tert-butylbenzoyl)-3-carbamoyl-5-isobutyl-4-methyl-2-thiazol-2-yl-2h-pyrrole-5-carboxylic acid

Structural Information

Molecular Formula
C25H31N3O4S
SMILES
CC1=C([C@@H](N([C@]1(CC(C)C)C(=O)O)C(=O)C2=CC=C(C=C2)C(C)(C)C)C3=NC=CS3)C(=O)N
InChI
InChI=1S/C25H31N3O4S/c1-14(2)13-25(23(31)32)15(3)18(20(26)29)19(21-27-11-12-33-21)28(25)22(30)16-7-9-17(10-8-16)24(4,5)6/h7-12,14,19H,13H2,1-6H3,(H2,26,29)(H,31,32)/t19-,25+/m1/s1
InChIKey
NYPLNACSKPDXHC-CLOONOSVSA-N
Compound name
(2R,5S)-1-(4-tert-butylbenzoyl)-3-carbamoyl-4-methyl-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

0
Patents

469.20352 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.21080 212.4
[M+Na]+ 492.19274 217.5
[M-H]- 468.19624 218.9
[M+NH4]+ 487.23734 222.9
[M+K]+ 508.16668 214.1
[M+H-H2O]+ 452.20078 206.6
[M+HCOO]- 514.20172 221.8
[M+CH3COO]- 528.21737 235.6
[M+Na-2H]- 490.17819 204.9
[M]+ 469.20297 216.2
[M]- 469.20407 216.2
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

No patent data available for this compound.