PubChemLite - Cytoblastin (C28H34N4O4)

Structural Information

Molecular Formula

SMILES

CC(C)C1C(=O)NC(CC2=CNC3=C(C=CC(=C23)N1C)C(C4=CNC5=CC=CC=C54)C(CO)O)CO

InChI

InChI=1S/C28H34N4O4/c1-15(2)27-28(36)31-17(13-33)10-16-11-30-26-19(8-9-22(24(16)26)32(27)3)25(23(35)14-34)20-12-29-21-7-5-4-6-18(20)21/h4-9,11-12,15,17,23,25,27,29-30,33-35H,10,13-14H2,1-3H3,(H,31,36)

InChIKey

NXVPLRFWXAISBZ-UHFFFAOYSA-N

Compound name

5-[2,3-dihydroxy-1-(1H-indol-3-yl)propyl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

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]+	491.26528	227.0
[M+Na]+	513.24722	221.5
[M-H]-	489.25072	223.8
[M+NH4]+	508.29182	223.9
[M+K]+	529.22116	221.8
[M+H-H2O]+	473.25526	215.2
[M+HCOO]-	535.25620	223.9
[M+CH3COO]-	549.27185	223.9
[M+Na-2H]-	511.23267	223.3
[M]+	490.25745	223.7
[M]-	490.25855	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.26528

227.0

[M+Na]+

513.24722

221.5

[M-H]-

489.25072

223.8

[M+NH4]+

508.29182

223.9

[M+K]+

529.22116

221.8

[M+H-H2O]+

473.25526

215.2

[M+HCOO]-

535.25620

223.9

[M+CH3COO]-

549.27185

223.9

[M+Na-2H]-

511.23267

223.3

[M]+

490.25745

223.7

[M]-

490.25855

223.7

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

Cytoblastin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe