PubChemLite - Vacuolin-1 (C26H24IN7O)

Structural Information

Molecular Formula

SMILES

C1COCCN1C2=NC(=NC(=N2)N/N=C/C3=CC(=CC=C3)I)N(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C26H24IN7O/c27-21-9-7-8-20(18-21)19-28-32-24-29-25(33-14-16-35-17-15-33)31-26(30-24)34(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-13,18-19H,14-17H2,(H,29,30,31,32)/b28-19+

InChIKey

JMEJTSRAQUFNOP-TURZUDJPSA-N

Compound name

2-N-[(E)-(3-iodophenyl)methylideneamino]-6-morpholin-4-yl-4-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine

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]+	578.11598	218.4
[M+Na]+	600.09792	214.2
[M-H]-	576.10142	221.6
[M+NH4]+	595.14252	213.6
[M+K]+	616.07186	213.5
[M+H-H2O]+	560.10596	198.1
[M+HCOO]-	622.10690	230.9
[M+CH3COO]-	636.12255	219.6
[M+Na-2H]-	598.08337	213.3
[M]+	577.10815	211.3
[M]-	577.10925	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.11598

218.4

[M+Na]+

600.09792

214.2

[M-H]-

576.10142

221.6

[M+NH4]+

595.14252

213.6

[M+K]+

616.07186

213.5

[M+H-H2O]+

560.10596

198.1

[M+HCOO]-

622.10690

230.9

[M+CH3COO]-

636.12255

219.6

[M+Na-2H]-

598.08337

213.3

[M]+

577.10815

211.3

[M]-

577.10925

211.3

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

Vacuolin-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe