PubChemLite - Tpi 1361-17 (C25H35FN6S)

Structural Information

Molecular Formula

SMILES

C[C@@H](CNCC1=CC=CC=C1)N2C[C@@H](N(C2=S)CCC3=CC(=CC=C3)F)CCCN=C(N)N

InChI

InChI=1S/C25H35FN6S/c1-19(16-29-17-21-7-3-2-4-8-21)32-18-23(11-6-13-30-24(27)28)31(25(32)33)14-12-20-9-5-10-22(26)15-20/h2-5,7-10,15,19,23,29H,6,11-14,16-18H2,1H3,(H4,27,28,30)/t19-,23-/m0/s1

InChIKey

DSJVYEAOYVHUJW-CVDCTZTESA-N

Compound name

2-[3-[(4S)-1-[(2S)-1-(benzylamino)propan-2-yl]-3-[2-(3-fluorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl]propyl]guanidine

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]+	471.27008	212.3
[M+Na]+	493.25202	218.5
[M+NH4]+	488.29662	216.7
[M+K]+	509.22596	211.7
[M-H]-	469.25552	216.7
[M+Na-2H]-	491.23747	216.7
[M]+	470.26225	214.3
[M]-	470.26335	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.27008

212.3

[M+Na]+

493.25202

218.5

[M+NH4]+

488.29662

216.7

[M+K]+

509.22596

211.7

[M-H]-

469.25552

216.7

[M+Na-2H]-

491.23747

216.7

[M]+

470.26225

214.3

[M]-

470.26335

214.3

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

Tpi 1361-17

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe