PubChemLite - Pmid25666693-compound-36 (C20H20FN3O4)

Structural Information

Molecular Formula

SMILES

CC1(C[C@H](C2=C(O1)C=C(C=C2)F)NC(=O)NC3=CC4=C(C=C3)OCC(=O)N4)C

InChI

InChI=1S/C20H20FN3O4/c1-20(2)9-15(13-5-3-11(21)7-17(13)28-20)24-19(26)22-12-4-6-16-14(8-12)23-18(25)10-27-16/h3-8,15H,9-10H2,1-2H3,(H,23,25)(H2,22,24,26)/t15-/m1/s1

InChIKey

GBNGQHMENHKOCY-OAHLLOKOSA-N

Compound name

1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea

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]+	386.15108	191.3
[M+Na]+	408.13302	197.8
[M-H]-	384.13652	196.5
[M+NH4]+	403.17762	201.3
[M+K]+	424.10696	194.9
[M+H-H2O]+	368.14106	180.6
[M+HCOO]-	430.14200	203.4
[M+CH3COO]-	444.15765	199.4
[M+Na-2H]-	406.11847	196.0
[M]+	385.14325	187.8
[M]-	385.14435	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.15108

191.3

[M+Na]+

408.13302

197.8

[M-H]-

384.13652

196.5

[M+NH4]+

403.17762

201.3

[M+K]+

424.10696

194.9

[M+H-H2O]+

368.14106

180.6

[M+HCOO]-

430.14200

203.4

[M+CH3COO]-

444.15765

199.4

[M+Na-2H]-

406.11847

196.0

[M]+

385.14325

187.8

[M]-

385.14435

187.8

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

Pmid25666693-compound-36

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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