PubChemLite - Schembl4799915 (C22H26F2N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[C@@H](CO)NCC1=CN(C2=CN=C(C=C21)C(=O)NO)CC3=C(C=C(C=C3)F)F

InChI

InChI=1S/C22H26F2N4O3/c1-22(2,3)20(12-29)26-8-14-11-28(10-13-4-5-15(23)6-17(13)24)19-9-25-18(7-16(14)19)21(30)27-31/h4-7,9,11,20,26,29,31H,8,10,12H2,1-3H3,(H,27,30)/t20-/m1/s1

InChIKey

HHDAWAWKHZXHKC-HXUWFJFHSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[[[(2S)-1-hydroxy-3,3-dimethylbutan-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]+	433.20458	203.6
[M+Na]+	455.18652	210.3
[M-H]-	431.19002	204.4
[M+NH4]+	450.23112	211.9
[M+K]+	471.16046	204.6
[M+H-H2O]+	415.19456	193.2
[M+HCOO]-	477.19550	218.5
[M+CH3COO]-	491.21115	231.6
[M+Na-2H]-	453.17197	203.6
[M]+	432.19675	204.0
[M]-	432.19785	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.20458

203.6

[M+Na]+

455.18652

210.3

[M-H]-

431.19002

204.4

[M+NH4]+

450.23112

211.9

[M+K]+

471.16046

204.6

[M+H-H2O]+

415.19456

193.2

[M+HCOO]-

477.19550

218.5

[M+CH3COO]-

491.21115

231.6

[M+Na-2H]-

453.17197

203.6

[M]+

432.19675

204.0

[M]-

432.19785

204.0

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

Schembl4799915

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe