CID 5276933

(2r)-2-cyclohexyl-2-[(4s)-3-[[4-(4-oxoquinazolin-3-yl)-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]acetic acid

Structural Information

Molecular Formula
C32H40N4O3
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H](C(C2)CN3CCC(CC3)N4C=NC5=CC=CC=C5C4=O)C6=CC=CC=C6
InChI
InChI=1S/C32H40N4O3/c37-31-27-13-7-8-14-29(27)33-22-36(31)26-15-17-34(18-16-26)19-25-20-35(21-28(25)23-9-3-1-4-10-23)30(32(38)39)24-11-5-2-6-12-24/h1,3-4,7-10,13-14,22,24-26,28,30H,2,5-6,11-12,15-21H2,(H,38,39)/t25?,28-,30-/m1/s1
InChIKey
XIFCSFGJWSMGDJ-NFOSLFKVSA-N
Compound name
(2R)-2-cyclohexyl-2-[(4S)-3-[[4-(4-oxoquinazolin-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

528.31006 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.31734 229.1
[M+Na]+ 551.29928 227.2
[M-H]- 527.30278 235.6
[M+NH4]+ 546.34388 228.4
[M+K]+ 567.27322 219.4
[M+H-H2O]+ 511.30732 213.6
[M+HCOO]- 573.30826 231.3
[M+CH3COO]- 587.32391 230.5
[M+Na-2H]- 549.28473 220.4
[M]+ 528.30951 217.6
[M]- 528.31061 217.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.