PubChemLite - Schembl4800974 (C26H24F2N4O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)OCCC2NCC3=CN(C4=CN=C(C=C43)C(=O)NO)CC5=C(C=C(C=C5)F)F

InChI

InChI=1S/C26H24F2N4O3/c1-15-2-5-25-20(8-15)22(6-7-35-25)29-11-17-14-32(13-16-3-4-18(27)9-21(16)28)24-12-30-23(10-19(17)24)26(33)31-34/h2-5,8-10,12,14,22,29,34H,6-7,11,13H2,1H3,(H,31,33)

InChIKey

LTWVUISDVODIDF-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[[(6-methyl-3,4-dihydro-2H-chromen-4-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]+	479.18892	215.0
[M+Na]+	501.17086	222.8
[M-H]-	477.17436	221.3
[M+NH4]+	496.21546	221.1
[M+K]+	517.14480	216.0
[M+H-H2O]+	461.17890	202.1
[M+HCOO]-	523.17984	229.4
[M+CH3COO]-	537.19549	221.9
[M+Na-2H]-	499.15631	215.2
[M]+	478.18109	214.7
[M]-	478.18219	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.18892

215.0

[M+Na]+

501.17086

222.8

[M-H]-

477.17436

221.3

[M+NH4]+

496.21546

221.1

[M+K]+

517.14480

216.0

[M+H-H2O]+

461.17890

202.1

[M+HCOO]-

523.17984

229.4

[M+CH3COO]-

537.19549

221.9

[M+Na-2H]-

499.15631

215.2

[M]+

478.18109

214.7

[M]-

478.18219

214.7

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

Schembl4800974

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe