PubChemLite - Chembl2178963 (C27H30FN5O2)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C(=O)[C@@H]2C[C@@H](CN2C(=O)CCCC3=CC=CC=C3)N4C=C(N=N4)C5=CC=C(C=C5)F

InChI

InChI=1S/C27H30FN5O2/c28-22-13-11-21(12-14-22)24-19-33(30-29-24)23-17-25(27(35)31-15-4-5-16-31)32(18-23)26(34)10-6-9-20-7-2-1-3-8-20/h1-3,7-8,11-14,19,23,25H,4-6,9-10,15-18H2/t23-,25-/m0/s1

InChIKey

LGXNBGWSOROIQH-ZCYQVOJMSA-N

Compound name

1-[(2S,4S)-4-[4-(4-fluorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

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]+	476.24562	212.1
[M+Na]+	498.22756	215.1
[M-H]-	474.23106	220.4
[M+NH4]+	493.27216	217.1
[M+K]+	514.20150	208.9
[M+H-H2O]+	458.23560	198.4
[M+HCOO]-	520.23654	223.7
[M+CH3COO]-	534.25219	217.7
[M+Na-2H]-	496.21301	201.5
[M]+	475.23779	208.1
[M]-	475.23889	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.24562

212.1

[M+Na]+

498.22756

215.1

[M-H]-

474.23106

220.4

[M+NH4]+

493.27216

217.1

[M+K]+

514.20150

208.9

[M+H-H2O]+

458.23560

198.4

[M+HCOO]-

520.23654

223.7

[M+CH3COO]-

534.25219

217.7

[M+Na-2H]-

496.21301

201.5

[M]+

475.23779

208.1

[M]-

475.23889

208.1

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

Chembl2178963

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe