PubChemLite - 19631-19-7 (C32H16ClInN8)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C6N4[In](N7C(=NC2=N3)C8=CC=CC=C8C7=NC9=NC(=N6)C1=CC=CC=C19)Cl

InChI

InChI=1S/C32H16N8.ClH.In/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;/h1-16H;1H;/q-2;;+3/p-1

InChIKey

AHXBXWOHQZBGFT-UHFFFAOYSA-M

Compound name

38-chloro-9,18,27,36,37,39,40,41-octaza-38-indadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaene

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]+	663.02978	236.6
[M+Na]+	685.01172	257.6
[M+NH4]+	680.05632	244.4
[M+K]+	700.98566	251.4
[M-H]-	661.01522	239.8
[M+Na-2H]-	682.99717	236.6
[M]+	662.02195	241.1
[M]-	662.02305	241.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.02978

236.6

[M+Na]+

685.01172

257.6

[M+NH4]+

680.05632

244.4

[M+K]+

700.98566

251.4

[M-H]-

661.01522

239.8

[M+Na-2H]-

682.99717

236.6

[M]+

662.02195

241.1

[M]-

662.02305

241.1

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

19631-19-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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