PubChemLite - Nsc670860 (C60H94N4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC1=C2C=CC(=C(C3=CC=C(N3)C(=C4C=CC(=N4)C(=C5C=CC1=N5)CCCCCCCCCC)CCCCCCCCCC)CCCCCCCCCC)N2

InChI

InChI=1S/C60H94N4/c1-5-9-13-17-21-25-29-33-37-49-53-41-43-55(61-53)50(38-34-30-26-22-18-14-10-6-2)57-45-47-59(63-57)52(40-36-32-28-24-20-16-12-8-4)60-48-46-58(64-60)51(56-44-42-54(49)62-56)39-35-31-27-23-19-15-11-7-3/h41-48,61-62H,5-40H2,1-4H3

InChIKey

RJLWYNLEBVZGNO-UHFFFAOYSA-N

Compound name

5,10,15,20-tetrakis-decyl-21,22-dihydroporphyrin

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]+	871.75514	326.9
[M+Na]+	893.73708	323.2
[M-H]-	869.74058	319.5
[M+NH4]+	888.78168	323.5
[M+K]+	909.71102	311.5
[M+H-H2O]+	853.74512	319.2
[M+HCOO]-	915.74606	330.3
[M+CH3COO]-	929.76171	303.1
[M+Na-2H]-	891.72253	309.0
[M]+	870.74731	342.2
[M]-	870.74841	342.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

871.75514

326.9

[M+Na]+

893.73708

323.2

[M-H]-

869.74058

319.5

[M+NH4]+

888.78168

323.5

[M+K]+

909.71102

311.5

[M+H-H2O]+

853.74512

319.2

[M+HCOO]-

915.74606

330.3

[M+CH3COO]-

929.76171

303.1

[M+Na-2H]-

891.72253

309.0

[M]+

870.74731

342.2

[M]-

870.74841

342.2

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

Nsc670860

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe