PubChemLite - 170568-47-5 (C23H27ClN4O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(C[C@@H](N1)C)C(=O)C2=CC3=C(N=CN3C4=C2C=C(C=C4)Cl)C(=O)OC(C)(C)C

InChI

InChI=1S/C23H27ClN4O3/c1-13-10-27(11-14(2)26-13)21(29)17-9-19-20(22(30)31-23(3,4)5)25-12-28(19)18-7-6-15(24)8-16(17)18/h6-9,12-14,26H,10-11H2,1-5H3/t13-,14+

InChIKey

JOJRKTAQXYPHBT-OKILXGFUSA-N

Compound name

tert-butyl 7-chloro-5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]imidazo[1,5-a]quinoline-3-carboxylate

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]+	443.18443	210.2
[M+Na]+	465.16637	218.8
[M-H]-	441.16987	212.4
[M+NH4]+	460.21097	218.5
[M+K]+	481.14031	211.9
[M+H-H2O]+	425.17441	200.7
[M+HCOO]-	487.17535	214.4
[M+CH3COO]-	501.19100	229.0
[M+Na-2H]-	463.15182	208.3
[M]+	442.17660	213.3
[M]-	442.17770	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.18443

210.2

[M+Na]+

465.16637

218.8

[M-H]-

441.16987

212.4

[M+NH4]+

460.21097

218.5

[M+K]+

481.14031

211.9

[M+H-H2O]+

425.17441

200.7

[M+HCOO]-

487.17535

214.4

[M+CH3COO]-

501.19100

229.0

[M+Na-2H]-

463.15182

208.3

[M]+

442.17660

213.3

[M]-

442.17770

213.3

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

170568-47-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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