PubChemLite - 1459168-68-3 (C46H68Br2N2O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC(CCCCCC)CN1C(=O)C2=CC(=C3C4=C2C(=C(C=C4C(=O)N(C3=O)CC(CCCCCC)CCCCCCCC)Br)C1=O)Br

InChI

InChI=1S/C46H68Br2N2O4/c1-5-9-13-17-19-23-27-33(25-21-15-11-7-3)31-49-43(51)35-29-38(48)42-40-36(30-37(47)41(39(35)40)45(49)53)44(52)50(46(42)54)32-34(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-30,33-34H,5-28,31-32H2,1-4H3

InChIKey

MBCCXMJGNFCYKE-UHFFFAOYSA-N

Compound name

2,9-dibromo-6,13-bis(2-hexyldecyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-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]+	871.36183	281.2
[M+Na]+	893.34377	280.6
[M-H]-	869.34727	281.1
[M+NH4]+	888.38837	281.6
[M+K]+	909.31771	263.1
[M+H-H2O]+	853.35181	282.7
[M+HCOO]-	915.35275	278.3
[M+CH3COO]-	929.36840	294.5
[M+Na-2H]-	891.32922	270.5
[M]+	870.35400	321.4
[M]-	870.35510	321.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

871.36183

281.2

[M+Na]+

893.34377

280.6

[M-H]-

869.34727

281.1

[M+NH4]+

888.38837

281.6

[M+K]+

909.31771

263.1

[M+H-H2O]+

853.35181

282.7

[M+HCOO]-

915.35275

278.3

[M+CH3COO]-

929.36840

294.5

[M+Na-2H]-

891.32922

270.5

[M]+

870.35400

321.4

[M]-

870.35510

321.4

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

1459168-68-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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