PubChemLite - Diaplasinin (C32H31N5O)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(N(C2=CC=CC=C21)CC3=CC=CC=C3)C4=CC5=C(C=C4)C=C(C=C5)OCC6=NNN=N6

InChI

InChI=1S/C32H31N5O/c1-2-3-5-13-29-28-12-8-9-14-30(28)37(21-23-10-6-4-7-11-23)32(29)26-16-15-25-20-27(18-17-24(25)19-26)38-22-31-33-35-36-34-31/h4,6-12,14-20H,2-3,5,13,21-22H2,1H3,(H,33,34,35,36)

InChIKey

BDPXZFKVHDEPIQ-UHFFFAOYSA-N

Compound name

1-benzyl-3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]indole

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]+	502.26015	224.8
[M+Na]+	524.24209	233.3
[M-H]-	500.24559	232.3
[M+NH4]+	519.28669	228.8
[M+K]+	540.21603	222.1
[M+H-H2O]+	484.25013	210.6
[M+HCOO]-	546.25107	240.2
[M+CH3COO]-	560.26672	231.1
[M+Na-2H]-	522.22754	224.4
[M]+	501.25232	229.4
[M]-	501.25342	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.26015

224.8

[M+Na]+

524.24209

233.3

[M-H]-

500.24559

232.3

[M+NH4]+

519.28669

228.8

[M+K]+

540.21603

222.1

[M+H-H2O]+

484.25013

210.6

[M+HCOO]-

546.25107

240.2

[M+CH3COO]-

560.26672

231.1

[M+Na-2H]-

522.22754

224.4

[M]+

501.25232

229.4

[M]-

501.25342

229.4

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

Diaplasinin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe