PubChemLite - Schembl4799549 (C23H27F2N5O2)

Structural Information

Molecular Formula

SMILES

CCN1CCCC1CNCC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C23H27F2N5O2/c1-2-29-7-3-4-18(29)11-26-10-16-14-30(13-15-5-6-17(24)8-20(15)25)22-12-27-21(9-19(16)22)23(31)28-32/h5-6,8-9,12,14,18,26,32H,2-4,7,10-11,13H2,1H3,(H,28,31)

InChIKey

UARBYGXVZHZXBJ-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-N-hydroxypyrrolo[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]+	444.22058	203.6
[M+Na]+	466.20252	210.4
[M-H]-	442.20602	207.6
[M+NH4]+	461.24712	212.3
[M+K]+	482.17646	203.1
[M+H-H2O]+	426.21056	191.7
[M+HCOO]-	488.21150	220.2
[M+CH3COO]-	502.22715	234.3
[M+Na-2H]-	464.18797	200.5
[M]+	443.21275	202.7
[M]-	443.21385	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.22058

203.6

[M+Na]+

466.20252

210.4

[M-H]-

442.20602

207.6

[M+NH4]+

461.24712

212.3

[M+K]+

482.17646

203.1

[M+H-H2O]+

426.21056

191.7

[M+HCOO]-

488.21150

220.2

[M+CH3COO]-

502.22715

234.3

[M+Na-2H]-

464.18797

200.5

[M]+

443.21275

202.7

[M]-

443.21385

202.7

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

Schembl4799549

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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