PubChemLite - L-772,405 (C26H31FN6O)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1N[C@@H](CO)C2=CC=C(C=C2)F)CCCC3=CNC4=C3C=C(C=C4)N5C=NN=C5

InChI

InChI=1S/C26H31FN6O/c27-21-5-3-19(4-6-21)26(16-34)31-22-9-12-32(13-10-22)11-1-2-20-15-28-25-8-7-23(14-24(20)25)33-17-29-30-18-33/h3-8,14-15,17-18,22,26,28,31,34H,1-2,9-13,16H2/t26-/m0/s1

InChIKey

HNKDAQNYMJNLCC-SANMLTNESA-N

Compound name

(2R)-2-(4-fluorophenyl)-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]ethanol

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]+	463.26161	212.1
[M+Na]+	485.24355	223.4
[M+NH4]+	480.28815	216.6
[M+K]+	501.21749	219.7
[M-H]-	461.24705	215.5
[M+Na-2H]-	483.22900	218.4
[M]+	462.25378	214.3
[M]-	462.25488	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.26161

212.1

[M+Na]+

485.24355

223.4

[M+NH4]+

480.28815

216.6

[M+K]+

501.21749

219.7

[M-H]-

461.24705

215.5

[M+Na-2H]-

483.22900

218.4

[M]+

462.25378

214.3

[M]-

462.25488

214.3

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

L-772,405

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe