PubChemLite - 2839908-40-4 (C25H28FN5O2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC=C(C=C1)[C@H](C2=CC=CC=C2)NC(=O)[C@@H]3C[C@H](CN3C(=O)CC4=NNN=C4)F

InChI

InChI=1S/C25H28FN5O2/c1-16(2)17-8-10-19(11-9-17)24(18-6-4-3-5-7-18)28-25(33)22-12-20(26)15-31(22)23(32)13-21-14-27-30-29-21/h3-11,14,16,20,22,24H,12-13,15H2,1-2H3,(H,28,33)(H,27,29,30)/t20-,22+,24+/m1/s1

InChIKey

VIXMWFGMNPKXHI-SFLYRZDNSA-N

Compound name

(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide

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]+	450.23000	205.9
[M+Na]+	472.21194	208.1
[M-H]-	448.21544	211.2
[M+NH4]+	467.25654	210.8
[M+K]+	488.18588	202.2
[M+H-H2O]+	432.21998	193.4
[M+HCOO]-	494.22092	218.0
[M+CH3COO]-	508.23657	211.5
[M+Na-2H]-	470.19739	199.1
[M]+	449.22217	201.3
[M]-	449.22327	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.23000

205.9

[M+Na]+

472.21194

208.1

[M-H]-

448.21544

211.2

[M+NH4]+

467.25654

210.8

[M+K]+

488.18588

202.2

[M+H-H2O]+

432.21998

193.4

[M+HCOO]-

494.22092

218.0

[M+CH3COO]-

508.23657

211.5

[M+Na-2H]-

470.19739

199.1

[M]+

449.22217

201.3

[M]-

449.22327

201.3

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

2839908-40-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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