CID 10166345

Schembl4172965

Structural Information

Molecular Formula
C31H32N4O4S
SMILES
CC(C)(C)C1=C(C=C(C=C1)C(=O)N2[C@H]([C@H](C[C@@]2(CC3=CC=CC=C3)C(=O)O)C4=NC=CN=C4)C5=NC=CS5)OC
InChI
InChI=1S/C31H32N4O4S/c1-30(2,3)23-11-10-21(16-25(23)39-4)28(36)35-26(27-34-14-15-40-27)22(24-19-32-12-13-33-24)18-31(35,29(37)38)17-20-8-6-5-7-9-20/h5-16,19,22,26H,17-18H2,1-4H3,(H,37,38)/t22-,26-,31+/m1/s1
InChIKey
VNOMJZGTKKTITR-VFXDQDQSSA-N
Compound name
(2R,4S,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

556.2144 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.22168 232.3
[M+Na]+ 579.20362 237.7
[M-H]- 555.20712 242.7
[M+NH4]+ 574.24822 236.1
[M+K]+ 595.17756 232.1
[M+H-H2O]+ 539.21166 222.1
[M+HCOO]- 601.21260 240.0
[M+CH3COO]- 615.22825 238.0
[M+Na-2H]- 577.18907 226.7
[M]+ 556.21385 235.6
[M]- 556.21495 235.6
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