CID 3007154

Schembl6367547

Structural Information

Molecular Formula
C27H34N4O3S
SMILES
CC1=NC(=NN1)[C@@H]2C[C@@](N([C@H]2C3=CC=CS3)C(=O)C4=CC=C(C=C4)C(C)(C)C)(CC(C)C)C(=O)O
InChI
InChI=1S/C27H34N4O3S/c1-16(2)14-27(25(33)34)15-20(23-28-17(3)29-30-23)22(21-8-7-13-35-21)31(27)24(32)18-9-11-19(12-10-18)26(4,5)6/h7-13,16,20,22H,14-15H2,1-6H3,(H,33,34)(H,28,29,30)/t20-,22-,27+/m1/s1
InChIKey
HUPFPHRAFUBUBT-NTOOTBGVSA-N
Compound name
(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

494.23517 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.24245 218.0
[M+Na]+ 517.22439 224.4
[M-H]- 493.22789 225.7
[M+NH4]+ 512.26899 226.8
[M+K]+ 533.19833 219.7
[M+H-H2O]+ 477.23243 211.5
[M+HCOO]- 539.23337 225.8
[M+CH3COO]- 553.24902 233.6
[M+Na-2H]- 515.20984 209.0
[M]+ 494.23462 222.0
[M]- 494.23572 222.0
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