PubChemLite - 65124-35-8 (C32H42N8)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC2=NC3=C(C=C(N3)N=C4C(=CC(=N4)N=C5C(=CC(=N5)N=C1N2)C(C)(C)C)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C32H42N8/c1-29(2,3)17-13-21-33-25(17)37-22-14-18(30(4,5)6)27(34-22)39-24-16-20(32(10,11)12)28(36-24)40-23-15-19(31(7,8)9)26(35-23)38-21/h13-16H,1-12H3,(H2,33,34,35,36,37,38,39,40)

InChIKey

DKCJDGYFHWIGBO-UHFFFAOYSA-N

Compound name

4,9,14,19-tetratert-butyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene

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]+	539.36058	248.5
[M+Na]+	561.34252	258.5
[M-H]-	537.34602	245.2
[M+NH4]+	556.38712	254.6
[M+K]+	577.31646	254.6
[M+H-H2O]+	521.35056	247.3
[M+HCOO]-	583.35150	250.7
[M+CH3COO]-	597.36715	252.3
[M+Na-2H]-	559.32797	247.9
[M]+	538.35275	257.1
[M]-	538.35385	257.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.36058

248.5

[M+Na]+

561.34252

258.5

[M-H]-

537.34602

245.2

[M+NH4]+

556.38712

254.6

[M+K]+

577.31646

254.6

[M+H-H2O]+

521.35056

247.3

[M+HCOO]-

583.35150

250.7

[M+CH3COO]-

597.36715

252.3

[M+Na-2H]-

559.32797

247.9

[M]+

538.35275

257.1

[M]-

538.35385

257.1

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

65124-35-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe