CID 5281993

Dihydromethanophenazine

Structural Information

Molecular Formula
C37H52N2O
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

compound 2d structure
2
Annotation Hits

0
References

18
Patents

540.40796 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe