CID 5276599

1-[(1s)-1-[(3as,6ar)-4-(2-methylpropanoyl)-5-oxo-spiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-carbonyl]-2-methyl-propyl]-3-[(1s)-2-methyl-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)propyl]urea

Structural Information

Molecular Formula
C32H48N8O5
SMILES
CC(C)[C@@H](C(=O)N1CCN(CC1)C2=NC=CC=N2)NC(=O)N[C@@H](C(C)C)C(=O)N3CC[C@H]4[C@H]3C5(CCC5)C(=O)N4C(=O)C(C)C
InChI
InChI=1S/C32H48N8O5/c1-19(2)23(27(42)37-15-17-38(18-16-37)30-33-12-8-13-34-30)35-31(45)36-24(20(3)4)28(43)39-14-9-22-25(39)32(10-7-11-32)29(44)40(22)26(41)21(5)6/h8,12-13,19-25H,7,9-11,14-18H2,1-6H3,(H2,35,36,45)/t22-,23-,24-,25-/m0/s1
InChIKey
CMJDELRFRFIMQK-QORCZRPOSA-N
Compound name
1-[(2S)-1-[(3aS,6aR)-4-(2-methylpropanoyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.37476 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.38204 253.3
[M+Na]+ 647.36398 245.9
[M-H]- 623.36748 255.8
[M+NH4]+ 642.40858 245.2
[M+K]+ 663.33792 249.2
[M+H-H2O]+ 607.37202 237.6
[M+HCOO]- 669.37296 250.9
[M+CH3COO]- 683.38861 271.1
[M+Na-2H]- 645.34943 238.6
[M]+ 624.37421 255.5
[M]- 624.37531 255.5
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

No patent data available for this compound.