CID 445841

1-(5-oxo-2,3,5,9b-tetrahydro-1h-pyrrolo[2,1-a]isoindol-9-yl)-3-(5-pyrrolidin-2-yl-1h-pyrazol-3-yl)-urea

Structural Information

Molecular Formula
C19H22N6O2
SMILES
C1C[C@H](NC1)C2=CC(=NN2)NC(=O)NC3=CC=CC4=C3[C@@H]5CCCN5C4=O
InChI
InChI=1S/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/t12-,15-/m0/s1
InChIKey
IWOOJEZSDPRYAZ-WFASDCNBSA-N
Compound name
1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

366.18042 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.18770 180.1
[M+Na]+ 389.16964 184.2
[M-H]- 365.17314 185.8
[M+NH4]+ 384.21424 193.8
[M+K]+ 405.14358 179.6
[M+H-H2O]+ 349.17768 172.0
[M+HCOO]- 411.17862 195.2
[M+CH3COO]- 425.19427 188.1
[M+Na-2H]- 387.15509 175.5
[M]+ 366.17987 174.3
[M]- 366.18097 174.3
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

No patent data available for this compound.