CID 10391372

(2s,4s,5r)-1-(4-tert-butyl-3-methoxy-benzoyl)-2-isobutyl-4-(methoxymethyl)-5-(5-methylthiazol-2-yl)pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C27H38N2O5S
SMILES
CC1=CN=C(S1)[C@H]2[C@H](C[C@@](N2C(=O)C3=CC(=C(C=C3)C(C)(C)C)OC)(CC(C)C)C(=O)O)COC
InChI
InChI=1S/C27H38N2O5S/c1-16(2)12-27(25(31)32)13-19(15-33-7)22(23-28-14-17(3)35-23)29(27)24(30)18-9-10-20(26(4,5)6)21(11-18)34-8/h9-11,14,16,19,22H,12-13,15H2,1-8H3,(H,31,32)/t19-,22-,27+/m1/s1
InChIKey
IKOWXSJHSHPDRT-ZHCYEPILSA-N
Compound name
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

502.25015 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.25743 220.5
[M+Na]+ 525.23937 225.3
[M-H]- 501.24287 226.9
[M+NH4]+ 520.28397 230.6
[M+K]+ 541.21331 222.7
[M+H-H2O]+ 485.24741 214.8
[M+HCOO]- 547.24835 228.6
[M+CH3COO]- 561.26400 240.1
[M+Na-2H]- 523.22482 212.1
[M]+ 502.24960 228.4
[M]- 502.25070 228.4
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