PubChemLite - Enzomenib (C33H43FN6O3)

Structural Information

Molecular Formula

SMILES

CC(C)N(C(C)C)C(=O)C1=C(C=CC(=C1)F)OC2=CN=CN=C2N3CC4(C3)CCN(CC4)C(=O)[C@@H]5[C@@H]6CC[C@H](N5)CC6=C

InChI

InChI=1S/C33H43FN6O3/c1-20(2)40(21(3)4)31(41)26-15-23(34)6-9-27(26)43-28-16-35-19-36-30(28)39-17-33(18-39)10-12-38(13-11-33)32(42)29-25-8-7-24(37-29)14-22(25)5/h6,9,15-16,19-21,24-25,29,37H,5,7-8,10-14,17-18H2,1-4H3/t24-,25+,29-/m0/s1

InChIKey

JQHJEDMMWUIYCE-FVVBACEJSA-N

Compound name

5-fluoro-2-[4-[7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide

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]+	591.34538	253.6
[M+Na]+	613.32732	249.0
[M-H]-	589.33082	249.8
[M+NH4]+	608.37192	248.0
[M+K]+	629.30126	247.9
[M+H-H2O]+	573.33536	232.3
[M+HCOO]-	635.33630	244.2
[M+CH3COO]-	649.35195	250.5
[M+Na-2H]-	611.31277	248.2
[M]+	590.33755	255.7
[M]-	590.33865	255.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.34538

253.6

[M+Na]+

613.32732

249.0

[M-H]-

589.33082

249.8

[M+NH4]+

608.37192

248.0

[M+K]+

629.30126

247.9

[M+H-H2O]+

573.33536

232.3

[M+HCOO]-

635.33630

244.2

[M+CH3COO]-

649.35195

250.5

[M+Na-2H]-

611.31277

248.2

[M]+

590.33755

255.7

[M]-

590.33865

255.7

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

Enzomenib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe