CID 513156

1-[(1s)-1-[(3as,6ar)-4-(cyclopropanecarbonyl)-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
C32H46N8O5
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)C6CC6
InChI
InChI=1S/C32H46N8O5/c1-19(2)23(27(42)37-15-17-38(18-16-37)30-33-12-6-13-34-30)35-31(45)36-24(20(3)4)28(43)39-14-9-22-25(39)32(10-5-11-32)29(44)40(22)26(41)21-7-8-21/h6,12-13,19-25H,5,7-11,14-18H2,1-4H3,(H2,35,36,45)/t22-,23-,24-,25-/m0/s1
InChIKey
WOUFQUWNCNWGHV-QORCZRPOSA-N
Compound name
1-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-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

1
References

0
Patents

622.35913 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.36641 252.9
[M+Na]+ 645.34835 247.9
[M-H]- 621.35185 257.8
[M+NH4]+ 640.39295 241.2
[M+K]+ 661.32229 247.8
[M+H-H2O]+ 605.35639 239.3
[M+HCOO]- 667.35733 252.0
[M+CH3COO]- 681.37298 268.3
[M+Na-2H]- 643.33380 239.1
[M]+ 622.35858 256.6
[M]- 622.35968 256.6
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

No patent data available for this compound.