Alkergot (C33H45N5O5)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O

InChI

InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39)

InChIKey

YLXBZBPHTNJZQE-UHFFFAOYSA-N

Compound name

N-[2-hydroxy-7-(2-methylbutan-2-yl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

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]+	592.349316	240.4
[M+Na]+	614.331258	243.1
[M-H]-	590.334764	242.6
[M+NH4]+	609.375863	249.0
[M+K]+	630.305198	238.6
[M+H-H2O]+	574.339300	233.5
[M+HCOO]-	636.340241	236.5
[M+CH3COO]-	650.355891	242.6
[M+Na-2H]-	612.316706	233.3
[M]+	591.34149142	238.7
[M]-	591.34258858	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.349316

240.4

[M+Na]+

614.331258

243.1

[M-H]-

590.334764

242.6

[M+NH4]+

609.375863

249.0

[M+K]+

630.305198

238.6

[M+H-H2O]+

574.339300

233.5

[M+HCOO]-

636.340241

236.5

[M+CH3COO]-

650.355891

242.6

[M+Na-2H]-

612.316706

233.3

[M]+

591.34149142

238.7

[M]-

591.34258858

238.7

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

Alkergot

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe