PubChemLite - A82vu8jcu6 (C20H19FN6O3)

Structural Information

Molecular Formula

SMILES

C1CC12NC(=O)C3=C4N=C(C=CN4N=C3)N5CCOC[C@@H]5C6=C(CO2)N=CC(=C6)F

InChI

InChI=1S/C20H19FN6O3/c21-12-7-13-15(22-8-12)10-30-20(2-3-20)25-19(28)14-9-23-27-4-1-17(24-18(14)27)26-5-6-29-11-16(13)26/h1,4,7-9,16H,2-3,5-6,10-11H2,(H,25,28)/t16-/m1/s1

InChIKey

QWIHVVXROOETII-MRXNPFEDSA-N

Compound name

(7S)-10-fluorospiro[5,15-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.

A82vu8jcu6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe