CID 9872936

Schembl8287942

Structural Information

Molecular Formula
C32H42N6O4
SMILES
C[C@@](C1=CC=C(C=C1)OC)(C(=O)N2CCCC2)N3C=C(N=C3)NC(=O)[C@@H](CCCC4=CC=CC=C4)NC(=O)C(C)(C)N
InChI
InChI=1S/C32H42N6O4/c1-31(2,33)29(40)35-26(14-10-13-23-11-6-5-7-12-23)28(39)36-27-21-38(22-34-27)32(3,30(41)37-19-8-9-20-37)24-15-17-25(42-4)18-16-24/h5-7,11-12,15-18,21-22,26H,8-10,13-14,19-20,33H2,1-4H3,(H,35,40)(H,36,39)/t26-,32-/m1/s1
InChIKey
MJUQKUGRKDKGBY-HVIPQOSHSA-N
Compound name
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[(2R)-2-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]-5-phenylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

574.3268 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.33408 233.1
[M+Na]+ 597.31602 229.9
[M-H]- 573.31952 241.0
[M+NH4]+ 592.36062 233.6
[M+K]+ 613.28996 227.5
[M+H-H2O]+ 557.32406 222.1
[M+HCOO]- 619.32500 245.5
[M+CH3COO]- 633.34065 260.4
[M+Na-2H]- 595.30147 230.0
[M]+ 574.32625 231.3
[M]- 574.32735 231.3
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