PubChemLite - Schembl4805462 (C27H25F2N5O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CN2)C[C@@H](CO)NCC3=CN(C4=CN=C(C=C43)C(=O)NO)CC5=C(C=C(C=C5)F)F

InChI

InChI=1S/C27H25F2N5O3/c28-19-6-5-16(23(29)8-19)13-34-14-18(22-9-25(27(36)33-37)32-12-26(22)34)11-30-20(15-35)7-17-10-31-24-4-2-1-3-21(17)24/h1-6,8-10,12,14,20,30-31,35,37H,7,11,13,15H2,(H,33,36)/t20-/m0/s1

InChIKey

LIIVUCYZIUZFOW-FQEVSTJZSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[[[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]methyl]pyrrolo[2,3-c]pyridine-5-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]+	506.19982	213.7
[M+Na]+	528.18176	220.9
[M-H]-	504.18526	217.3
[M+NH4]+	523.22636	219.2
[M+K]+	544.15570	212.5
[M+H-H2O]+	488.18980	202.3
[M+HCOO]-	550.19074	228.9
[M+CH3COO]-	564.20639	219.9
[M+Na-2H]-	526.16721	213.2
[M]+	505.19199	214.7
[M]-	505.19309	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.19982

213.7

[M+Na]+

528.18176

220.9

[M-H]-

504.18526

217.3

[M+NH4]+

523.22636

219.2

[M+K]+

544.15570

212.5

[M+H-H2O]+

488.18980

202.3

[M+HCOO]-

550.19074

228.9

[M+CH3COO]-

564.20639

219.9

[M+Na-2H]-

526.16721

213.2

[M]+

505.19199

214.7

[M]-

505.19309

214.7

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

Schembl4805462

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe