PubChemLite - Dihydromethanophenazine (C37H52N2O)

Structural Information

Molecular Formula

SMILES

CC(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOC1=CC2=C(C=C1)NC3=CC=CC=C3N2

InChI

InChI=1S/C37H52N2O/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/h7-8,13,15,17,19,21-24,27,32,38-39H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+

InChIKey

LNCNNIYZOUNGMU-QAAQOENVSA-N

Compound name

2-[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]-5,10-dihydrophenazine

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]+	541.41524	247.6
[M+Na]+	563.39718	244.9
[M-H]-	539.40068	243.0
[M+NH4]+	558.44178	249.9
[M+K]+	579.37112	234.3
[M+H-H2O]+	523.40522	236.6
[M+HCOO]-	585.40616	250.6
[M+CH3COO]-	599.42181	252.6
[M+Na-2H]-	561.38263	238.4
[M]+	540.40741	246.1
[M]-	540.40851	246.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.41524

247.6

[M+Na]+

563.39718

244.9

[M-H]-

539.40068

243.0

[M+NH4]+

558.44178

249.9

[M+K]+

579.37112

234.3

[M+H-H2O]+

523.40522

236.6

[M+HCOO]-

585.40616

250.6

[M+CH3COO]-

599.42181

252.6

[M+Na-2H]-

561.38263

238.4

[M]+

540.40741

246.1

[M]-

540.40851

246.1

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

Dihydromethanophenazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe