PubChemLite - Q7vu9n2uo2 (C22H18FN5O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=N1)C2=CC3=C(NCC4=C(C=CC5=C4[C@@H](CO5)CO3)F)N6C2=NN=C6

InChI

InChI=1S/C22H18FN5O2/c1-12-14(3-2-6-24-12)15-7-19-22(28-11-26-27-21(15)28)25-8-16-17(23)4-5-18-20(16)13(9-29-18)10-30-19/h2-7,11,13,25H,8-10H2,1H3/t13-/m0/s1

InChIKey

JQBUTSBIFNKJMW-ZDUSSCGKSA-N

Compound name

(15S)-21-fluoro-10-(2-methylpyridin-3-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene

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]+	404.15172	219.8
[M+Na]+	426.13366	213.6
[M-H]-	402.13716	216.4
[M+NH4]+	421.17826	216.5
[M+K]+	442.10760	214.7
[M+H-H2O]+	386.14170	208.0
[M+HCOO]-	448.14264	216.7
[M+CH3COO]-	462.15829	216.8
[M+Na-2H]-	424.11911	216.6
[M]+	403.14389	216.4
[M]-	403.14499	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.15172

219.8

[M+Na]+

426.13366

213.6

[M-H]-

402.13716

216.4

[M+NH4]+

421.17826

216.5

[M+K]+

442.10760

214.7

[M+H-H2O]+

386.14170

208.0

[M+HCOO]-

448.14264

216.7

[M+CH3COO]-

462.15829

216.8

[M+Na-2H]-

424.11911

216.6

[M]+

403.14389

216.4

[M]-

403.14499

216.4

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

Q7vu9n2uo2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe