PubChemLite - 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 (C19H22N6O2)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

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

2D Structure

Profile

Predicted Collision Cross Section

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