PubChemLite - Eedi-5273 (C26H22F4N6O2)

Structural Information

Molecular Formula

SMILES

CC(C)N1CC2=CC(=NC=C2C3=CN=C(N4C3=C(C1=O)N=C4)NCC5=C(C=CC6=C5CCO6)F)C(F)(F)F

InChI

InChI=1S/C26H22F4N6O2/c1-13(2)35-11-14-7-21(26(28,29)30)31-8-16(14)18-10-33-25(36-12-34-22(23(18)36)24(35)37)32-9-17-15-5-6-38-20(15)4-3-19(17)27/h3-4,7-8,10,12-13H,5-6,9,11H2,1-2H3,(H,32,33)

InChIKey

OAYMRNSLBKYMKG-UHFFFAOYSA-N

Compound name

15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-propan-2-yl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one

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]+	527.18128	212.5
[M+Na]+	549.16322	218.4
[M-H]-	525.16672	212.7
[M+NH4]+	544.20782	214.7
[M+K]+	565.13716	215.3
[M+H-H2O]+	509.17126	204.6
[M+HCOO]-	571.17220	214.0
[M+CH3COO]-	585.18785	212.8
[M+Na-2H]-	547.14867	206.9
[M]+	526.17345	212.1
[M]-	526.17455	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.18128

212.5

[M+Na]+

549.16322

218.4

[M-H]-

525.16672

212.7

[M+NH4]+

544.20782

214.7

[M+K]+

565.13716

215.3

[M+H-H2O]+

509.17126

204.6

[M+HCOO]-

571.17220

214.0

[M+CH3COO]-

585.18785

212.8

[M+Na-2H]-

547.14867

206.9

[M]+

526.17345

212.1

[M]-

526.17455

212.1

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

Eedi-5273

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe