Ns00117799 (C32H40BrN5O6)

Structural Information

Molecular Formula

SMILES

CC(C)CC1C(=O)N2CC(CC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O)O

InChI

InChI=1S/C32H40BrN5O6/c1-15(2)9-24-29(41)37-14-18(39)11-25(37)32(43)38(24)30(42)31(44-32,16(3)4)35-28(40)17-10-20-19-7-6-8-22-26(19)21(27(33)34-22)12-23(20)36(5)13-17/h6-8,10,15-18,23-25,34,39,43H,9,11-14H2,1-5H3,(H,35,40)

InChIKey

XNJNYHSBPHWTQL-UHFFFAOYSA-N

Compound name

5-bromo-N-[2,11-dihydroxy-7-(2-methylpropyl)-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-tetrahydro-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]+	670.223476	244.8
[M+Na]+	692.205418	250.2
[M-H]-	668.208924	249.1
[M+NH4]+	687.250023	253.8
[M+K]+	708.179358	241.2
[M+H-H2O]+	652.213460	245.2
[M+HCOO]-	714.214401	240.9
[M+CH3COO]-	728.230051	248.6
[M+Na-2H]-	690.190866	236.9
[M]+	669.21565142	262.2
[M]-	669.21674858	262.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

670.223476

244.8

[M+Na]+

692.205418

250.2

[M-H]-

668.208924

249.1

[M+NH4]+

687.250023

253.8

[M+K]+

708.179358

241.2

[M+H-H2O]+

652.213460

245.2

[M+HCOO]-

714.214401

240.9

[M+CH3COO]-

728.230051

248.6

[M+Na-2H]-

690.190866

236.9

[M]+

669.21565142

262.2

[M]-

669.21674858

262.2

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

Ns00117799

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe