PubChemLite - Bmy-22089 (C23H20F2N4O3)

Structural Information

Molecular Formula

SMILES

CN1C(=NN=N1)C(=C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)/C=C/[C@@H]4C[C@H](CC(=O)O4)O

InChI

InChI=1S/C23H20F2N4O3/c1-29-23(26-27-28-29)20(11-10-19-12-18(30)13-21(31)32-19)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30H,12-13H2,1H3/b11-10+/t18-,19-/m1/s1

InChIKey

VIMMECPCYZXUCI-MMKWGKFASA-N

Compound name

(4R,6S)-6-[(1E)-4,4-bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-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]+	439.15764	207.2
[M+Na]+	461.13958	218.3
[M+NH4]+	456.18418	209.6
[M+K]+	477.11352	214.5
[M-H]-	437.14308	208.9
[M+Na-2H]-	459.12503	211.4
[M]+	438.14981	208.8
[M]-	438.15091	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.15764

207.2

[M+Na]+

461.13958

218.3

[M+NH4]+

456.18418

209.6

[M+K]+

477.11352

214.5

[M-H]-

437.14308

208.9

[M+Na-2H]-

459.12503

211.4

[M]+

438.14981

208.8

[M]-

438.15091

208.8

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

Bmy-22089

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe