PubChemLite - Afp-464 free base (C22H23F3N4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C2C(=O)C=C(OC2=C1F)C3=CC(=C(C=C3)NC(=O)[C@H](CCCCN)N)F)N)F

InChI

InChI=1S/C22H23F3N4O3/c1-10-18(24)20(28)17-15(30)9-16(32-21(17)19(10)25)11-5-6-14(12(23)8-11)29-22(31)13(27)4-2-3-7-26/h5-6,8-9,13H,2-4,7,26-28H2,1H3,(H,29,31)/t13-/m0/s1

InChIKey

WHWJKUICJXPKFQ-ZDUSSCGKSA-N

Compound name

(2S)-2,6-diamino-N-[4-(5-amino-6,8-difluoro-7-methyl-4-oxochromen-2-yl)-2-fluorophenyl]hexanamide

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]+	449.17948	212.7
[M+Na]+	471.16142	220.9
[M-H]-	447.16492	216.5
[M+NH4]+	466.20602	220.2
[M+K]+	487.13536	216.0
[M+H-H2O]+	431.16946	200.4
[M+HCOO]-	493.17040	230.5
[M+CH3COO]-	507.18605	247.6
[M+Na-2H]-	469.14687	208.7
[M]+	448.17165	209.9
[M]-	448.17275	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.17948

212.7

[M+Na]+

471.16142

220.9

[M-H]-

447.16492

216.5

[M+NH4]+

466.20602

220.2

[M+K]+

487.13536

216.0

[M+H-H2O]+

431.16946

200.4

[M+HCOO]-

493.17040

230.5

[M+CH3COO]-

507.18605

247.6

[M+Na-2H]-

469.14687

208.7

[M]+

448.17165

209.9

[M]-

448.17275

209.9

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

Afp-464 free base

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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