Ns00117398 (C28H35N5O6)

Structural Information

Molecular Formula

SMILES

CC(C)C1(C(=O)N2CC(=O)N3C(C2(O1)O)CCC3O)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C

InChI

InChI=1S/C28H35N5O6/c1-14(2)27(26(37)32-13-23(35)33-21(7-8-22(33)34)28(32,38)39-27)30-25(36)16-9-18-17-5-4-6-19-24(17)15(11-29-19)10-20(18)31(3)12-16/h4-6,11,14,16,18,20-22,29,34,38H,7-10,12-13H2,1-3H3,(H,30,36)

InChIKey

HOCPALPQPRWWDP-UHFFFAOYSA-N

Compound name

N-(2,10-dihydroxy-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]+	538.265976	220.7
[M+Na]+	560.247918	224.9
[M-H]-	536.251424	222.5
[M+NH4]+	555.292523	230.8
[M+K]+	576.221858	220.5
[M+H-H2O]+	520.255960	213.7
[M+HCOO]-	582.256901	218.9
[M+CH3COO]-	596.272551	224.3
[M+Na-2H]-	558.233366	214.3
[M]+	537.25815142	218.2
[M]-	537.25924858	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.265976

220.7

[M+Na]+

560.247918

224.9

[M-H]-

536.251424

222.5

[M+NH4]+

555.292523

230.8

[M+K]+

576.221858

220.5

[M+H-H2O]+

520.255960

213.7

[M+HCOO]-

582.256901

218.9

[M+CH3COO]-

596.272551

224.3

[M+Na-2H]-

558.233366

214.3

[M]+

537.25815142

218.2

[M]-

537.25924858

218.2

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

Ns00117398

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe