PubChemLite - Ar-c118925xx (C28H23N7O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)C(C3=C(C=C2)C=C(C=C3)C)C4=CN(C(=O)NC4=S)CC5=CC=C(O5)C(=O)NC6=NNN=N6

InChI

InChI=1S/C28H23N7O3S/c1-15-3-8-20-17(11-15)5-6-18-12-16(2)4-9-21(18)24(20)22-14-35(28(37)30-26(22)39)13-19-7-10-23(38-19)25(36)29-27-31-33-34-32-27/h3-12,14,24H,13H2,1-2H3,(H,30,37,39)(H2,29,31,32,33,34,36)

InChIKey

PVKNPGQAFNALOI-UHFFFAOYSA-N

Compound name

5-[[5-(6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]-N-(2H-tetrazol-5-yl)furan-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]+	538.16558	234.5
[M+Na]+	560.14752	248.8
[M+NH4]+	555.19212	237.7
[M+K]+	576.12146	244.3
[M-H]-	536.15102	240.1
[M+Na-2H]-	558.13297	239.7
[M]+	537.15775	238.6
[M]-	537.15885	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.16558

234.5

[M+Na]+

560.14752

248.8

[M+NH4]+

555.19212

237.7

[M+K]+

576.12146

244.3

[M-H]-

536.15102

240.1

[M+Na-2H]-

558.13297

239.7

[M]+

537.15775

238.6

[M]-

537.15885

238.6

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

Ar-c118925xx

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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