PubChemLite - Schembl4808381 (C24H22F2N4O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)[C@H](CO)NCC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C24H22F2N4O3/c25-18-7-6-16(20(26)8-18)12-30-13-17(10-27-22(14-31)15-4-2-1-3-5-15)19-9-21(24(32)29-33)28-11-23(19)30/h1-9,11,13,22,27,31,33H,10,12,14H2,(H,29,32)/t22-/m0/s1

InChIKey

GBANJTORPKEMIZ-QFIPXVFZSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[[[(1R)-2-hydroxy-1-phenylethyl]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]+	453.17328	204.1
[M+Na]+	475.15522	210.6
[M-H]-	451.15872	207.8
[M+NH4]+	470.19982	210.7
[M+K]+	491.12916	203.3
[M+H-H2O]+	435.16326	191.8
[M+HCOO]-	497.16420	221.1
[M+CH3COO]-	511.17985	211.1
[M+Na-2H]-	473.14067	204.5
[M]+	452.16545	203.4
[M]-	452.16655	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.17328

204.1

[M+Na]+

475.15522

210.6

[M-H]-

451.15872

207.8

[M+NH4]+

470.19982

210.7

[M+K]+

491.12916

203.3

[M+H-H2O]+

435.16326

191.8

[M+HCOO]-

497.16420

221.1

[M+CH3COO]-

511.17985

211.1

[M+Na-2H]-

473.14067

204.5

[M]+

452.16545

203.4

[M]-

452.16655

203.4

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

Schembl4808381

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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