PubChemLite - (2e)-3-[(7s)-7-amino-8-oxo-6,7,8,9-tetrahydro-5h-pyrido[2,3-b]azepin-3-yl]-n-methyl-n-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide (C23H24N4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(OC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(NC(=O)[C@H](CC4)N)N=C3

InChI

InChI=1S/C23H24N4O3/c1-14-17-5-3-4-6-19(17)30-20(14)13-27(2)21(28)10-7-15-11-16-8-9-18(24)23(29)26-22(16)25-12-15/h3-7,10-12,18H,8-9,13,24H2,1-2H3,(H,25,26,29)/b10-7+/t18-/m0/s1

InChIKey

ZWQNEFFHBSGFHV-HKMNZKMDSA-N

Compound name

(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide

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]+	405.19212	201.3
[M+Na]+	427.17406	210.9
[M+NH4]+	422.21866	205.9
[M+K]+	443.14800	207.8
[M-H]-	403.17756	205.2
[M+Na-2H]-	425.15951	203.8
[M]+	404.18429	203.5
[M]-	404.18539	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.19212

201.3

[M+Na]+

427.17406

210.9

[M+NH4]+

422.21866

205.9

[M+K]+

443.14800

207.8

[M-H]-

403.17756

205.2

[M+Na-2H]-

425.15951

203.8

[M]+

404.18429

203.5

[M]-

404.18539

203.5

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

(2e)-3-[(7s)-7-amino-8-oxo-6,7,8,9-tetrahydro-5h-pyrido[2,3-b]azepin-3-yl]-n-methyl-n-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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