PubChemLite - Telomestatin (C26H14N8O7S)

Structural Information

Molecular Formula

SMILES

CC1=C2C3=NC(=C(O3)C)C4=NC(=CO4)C5=NC(=CO5)C6=NC(=CO6)C7=NC(=CO7)C8=NC(=CO8)C9=NC(CS9)C(=N2)O1

InChI

InChI=1S/C26H14N8O7S/c1-9-17-24-30-14(6-39-24)21-28-12(4-37-21)19-27-11(3-35-19)20-29-13(5-36-20)22-31-15(7-38-22)26-32-16(8-42-26)23-33-18(10(2)40-23)25(34-17)41-9/h3-7,16H,8H2,1-2H3

InChIKey

YVSQVYZBDXIXCC-UHFFFAOYSA-N

Compound name

4,8-dimethyl-3,7,11,15,19,23,27-heptaoxa-31-thia-33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetraconta-2(40),4,6(39),8,10(38),12,14(37),16,18(36),20,22(35),24,26(34),28,30(33)-pentadecaene

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]+	583.07788	174.0
[M+Na]+	605.05982	182.3
[M-H]-	581.06332	171.9
[M+NH4]+	600.10442	177.7
[M+K]+	621.03376	191.0
[M+H-H2O]+	565.06786	170.4
[M+HCOO]-	627.06880	180.3
[M+CH3COO]-	641.08445	184.6
[M+Na-2H]-	603.04527	158.4
[M]+	582.07005	188.8
[M]-	582.07115	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.07788

174.0

[M+Na]+

605.05982

182.3

[M-H]-

581.06332

171.9

[M+NH4]+

600.10442

177.7

[M+K]+

621.03376

191.0

[M+H-H2O]+

565.06786

170.4

[M+HCOO]-

627.06880

180.3

[M+CH3COO]-

641.08445

184.6

[M+Na-2H]-

603.04527

158.4

[M]+

582.07005

188.8

[M]-

582.07115

188.8

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

Telomestatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe