PubChemLite - Nsc666302 (C17H10N4O6S)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N3C4=C(C(=O)C5=C(C=CC(=C5C4=O)O)O)SC3=N2

InChI

InChI=1S/C17H10N4O6S/c1-19-14-10(15(26)20(2)17(19)27)21-9-11(24)7-5(22)3-4-6(23)8(7)12(25)13(9)28-16(21)18-14/h3-4,22-23H,1-2H3

InChIKey

IVLUYKYLSSTXDK-UHFFFAOYSA-N

Compound name

15,18-dihydroxy-5,7-dimethyl-11-thia-2,5,7,9-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),3(8),9,14,16,18-hexaene-4,6,13,20-tetrone

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]+	399.03938	191.7
[M+Na]+	421.02132	209.2
[M-H]-	397.02482	195.5
[M+NH4]+	416.06592	205.7
[M+K]+	436.99526	203.0
[M+H-H2O]+	381.02936	187.1
[M+HCOO]-	443.03030	203.6
[M+CH3COO]-	457.04595	203.1
[M+Na-2H]-	419.00677	192.4
[M]+	398.03155	203.9
[M]-	398.03265	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.03938

191.7

[M+Na]+

421.02132

209.2

[M-H]-

397.02482

195.5

[M+NH4]+

416.06592

205.7

[M+K]+

436.99526

203.0

[M+H-H2O]+

381.02936

187.1

[M+HCOO]-

443.03030

203.6

[M+CH3COO]-

457.04595

203.1

[M+Na-2H]-

419.00677

192.4

[M]+

398.03155

203.9

[M]-

398.03265

203.9

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

Nsc666302

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe