PubChemLite - 2212021-60-6 (C25H36FN5O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1C2=C(N(N=C2CCN1C(=O)OC(C)(C)C)C3=CC(=C(C(=C3)C)F)C)NC(=O)NCC(OC)OC

InChI

InChI=1S/C25H36FN5O5/c1-14-11-17(12-15(2)21(14)26)31-22(28-23(32)27-13-19(34-7)35-8)20-16(3)30(10-9-18(20)29-31)24(33)36-25(4,5)6/h11-12,16,19H,9-10,13H2,1-8H3,(H2,27,28,32)/t16-/m0/s1

InChIKey

CBUWRBUSKBYBBF-INIZCTEOSA-N

Compound name

tert-butyl (4S)-3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-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]+	506.27733	225.4
[M+Na]+	528.25927	230.0
[M-H]-	504.26277	228.1
[M+NH4]+	523.30387	230.9
[M+K]+	544.23321	227.8
[M+H-H2O]+	488.26731	215.4
[M+HCOO]-	550.26825	237.2
[M+CH3COO]-	564.28390	251.3
[M+Na-2H]-	526.24472	221.0
[M]+	505.26950	229.8
[M]-	505.27060	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.27733

225.4

[M+Na]+

528.25927

230.0

[M-H]-

504.26277

228.1

[M+NH4]+

523.30387

230.9

[M+K]+

544.23321

227.8

[M+H-H2O]+

488.26731

215.4

[M+HCOO]-

550.26825

237.2

[M+CH3COO]-

564.28390

251.3

[M+Na-2H]-

526.24472

221.0

[M]+

505.26950

229.8

[M]-

505.27060

229.8

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

2212021-60-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe