PubChemLite - Lcl161 (C26H33FN4O3S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C3=NC(=CS3)C(=O)C4=CC=C(C=C4)F)NC

InChI

InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1

InChIKey

UFPFGVNKHCLJJO-SSKFGXFMSA-N

Compound name

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

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]+	501.23302	217.8
[M+Na]+	523.21496	216.5
[M-H]-	499.21846	225.3
[M+NH4]+	518.25956	224.1
[M+K]+	539.18890	212.8
[M+H-H2O]+	483.22300	207.8
[M+HCOO]-	545.22394	225.2
[M+CH3COO]-	559.23959	242.9
[M+Na-2H]-	521.20041	207.3
[M]+	500.22519	212.6
[M]-	500.22629	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.23302

217.8

[M+Na]+

523.21496

216.5

[M-H]-

499.21846

225.3

[M+NH4]+

518.25956

224.1

[M+K]+

539.18890

212.8

[M+H-H2O]+

483.22300

207.8

[M+HCOO]-

545.22394

225.2

[M+CH3COO]-

559.23959

242.9

[M+Na-2H]-

521.20041

207.3

[M]+

500.22519

212.6

[M]-

500.22629

212.6

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

Lcl161

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe