PubChemLite - Methanophenazine (C37H50N2O)

Structural Information

Molecular Formula

SMILES

CC(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOC1=CC2=NC3=CC=CC=C3N=C2C=C1

InChI

InChI=1S/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+

InChIKey

VRHMBACMYZITGD-QAAQOENVSA-N

Compound name

2-[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phenazine

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]+	539.39961	248.1
[M+Na]+	561.38155	248.1
[M-H]-	537.38505	247.0
[M+NH4]+	556.42615	252.0
[M+K]+	577.35549	238.5
[M+H-H2O]+	521.38959	236.0
[M+HCOO]-	583.39053	256.8
[M+CH3COO]-	597.40618	256.3
[M+Na-2H]-	559.36700	241.3
[M]+	538.39178	252.9
[M]-	538.39288	252.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.39961

248.1

[M+Na]+

561.38155

248.1

[M-H]-

537.38505

247.0

[M+NH4]+

556.42615

252.0

[M+K]+

577.35549

238.5

[M+H-H2O]+

521.38959

236.0

[M+HCOO]-

583.39053

256.8

[M+CH3COO]-

597.40618

256.3

[M+Na-2H]-

559.36700

241.3

[M]+

538.39178

252.9

[M]-

538.39288

252.9

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

Methanophenazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe