PubChemLite - Adozelesin (C30H22N4O4)

Structural Information

Molecular Formula

SMILES

CC1=CNC2=C1[C@@]34C[C@@H]3CN(C4=CC2=O)C(=O)C5=CC6=C(N5)C=CC(=C6)NC(=O)C7=CC8=CC=CC=C8O7

InChI

InChI=1S/C30H22N4O4/c1-15-13-31-27-22(35)11-25-30(26(15)27)12-18(30)14-34(25)29(37)21-9-17-8-19(6-7-20(17)33-21)32-28(36)24-10-16-4-2-3-5-23(16)38-24/h2-11,13,18,31,33H,12,14H2,1H3,(H,32,36)/t18-,30+/m1/s1

InChIKey

BYRVKDUQDLJUBX-JJCDCTGGSA-N

Compound name

N-[2-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-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]+	503.17138	205.1
[M+Na]+	525.15332	216.3
[M-H]-	501.15682	217.3
[M+NH4]+	520.19792	213.8
[M+K]+	541.12726	208.9
[M+H-H2O]+	485.16136	201.4
[M+HCOO]-	547.16230	218.8
[M+CH3COO]-	561.17795	213.8
[M+Na-2H]-	523.13877	201.9
[M]+	502.16355	212.7
[M]-	502.16465	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.17138

205.1

[M+Na]+

525.15332

216.3

[M-H]-

501.15682

217.3

[M+NH4]+

520.19792

213.8

[M+K]+

541.12726

208.9

[M+H-H2O]+

485.16136

201.4

[M+HCOO]-

547.16230

218.8

[M+CH3COO]-

561.17795

213.8

[M+Na-2H]-

523.13877

201.9

[M]+

502.16355

212.7

[M]-

502.16465

212.7

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

Adozelesin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe