PubChemLite - Einecs 267-761-0 (C38H16N4O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)SC#N)N2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C(=O)N(C8=O)C9=CC(=CC=C9)SC#N)C2=O

InChI

InChI=1S/C38H16N4O4S2/c39-17-47-21-5-1-3-19(15-21)41-35(43)27-11-7-23-25-9-13-29-34-30(38(46)42(37(29)45)20-4-2-6-22(16-20)48-18-40)14-10-26(32(25)34)24-8-12-28(36(41)44)33(27)31(23)24/h1-16H

InChIKey

AXMXHZAKIVTXGG-UHFFFAOYSA-N

Compound name

[3-[6,8,17,19-tetraoxo-18-(3-thiocyanatophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]phenyl] thiocyanate

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]+	657.06858	252.9
[M+Na]+	679.05052	265.3
[M-H]-	655.05402	255.4
[M+NH4]+	674.09512	254.8
[M+K]+	695.02446	248.9
[M+H-H2O]+	639.05856	235.2
[M+HCOO]-	701.05950	248.5
[M+CH3COO]-	715.07515	252.1
[M+Na-2H]-	677.03597	252.6
[M]+	656.06075	250.4
[M]-	656.06185	250.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.06858

252.9

[M+Na]+

679.05052

265.3

[M-H]-

655.05402

255.4

[M+NH4]+

674.09512

254.8

[M+K]+

695.02446

248.9

[M+H-H2O]+

639.05856

235.2

[M+HCOO]-

701.05950

248.5

[M+CH3COO]-

715.07515

252.1

[M+Na-2H]-

677.03597

252.6

[M]+

656.06075

250.4

[M]-

656.06185

250.4

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

Einecs 267-761-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe