PubChemLite - Lpm4870108 (C20H19FN6O3)

Structural Information

Molecular Formula

SMILES

C1CC12COC3=C(C=C(C=N3)F)[C@H]4COCCN4C5=NC6=C(C=NN6C=C5)C(=O)N2

InChI

InChI=1S/C20H19FN6O3/c21-12-7-13-15-10-29-6-5-26(15)16-1-4-27-17(24-16)14(9-23-27)18(28)25-20(2-3-20)11-30-19(13)22-8-12/h1,4,7-9,15H,2-3,5-6,10-11H2,(H,25,28)/t15-/m1/s1

InChIKey

UMZFBMAHLWQSBF-OAHLLOKOSA-N

Compound name

(7S)-10-fluorospiro[5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-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]+	411.15755	204.9
[M+Na]+	433.13949	216.3
[M-H]-	409.14299	201.9
[M+NH4]+	428.18409	205.3
[M+K]+	449.11343	211.4
[M+H-H2O]+	393.14753	195.6
[M+HCOO]-	455.14847	206.7
[M+CH3COO]-	469.16412	209.4
[M+Na-2H]-	431.12494	206.9
[M]+	410.14972	203.7
[M]-	410.15082	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.15755

204.9

[M+Na]+

433.13949

216.3

[M-H]-

409.14299

201.9

[M+NH4]+

428.18409

205.3

[M+K]+

449.11343

211.4

[M+H-H2O]+

393.14753

195.6

[M+HCOO]-

455.14847

206.7

[M+CH3COO]-

469.16412

209.4

[M+Na-2H]-

431.12494

206.9

[M]+

410.14972

203.7

[M]-

410.15082

203.7

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

Lpm4870108

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe