CID 3073989

154324-55-7

Structural Information

Molecular Formula
C40H62N6O2
SMILES
CCCCCCCCCCCC1=C2C(=NCCN2)C(=C3C1=NCCN3)C4=C(C(=C(C5=NCCN=C45)CCCCCCCCCCC)O)O
InChI
InChI=1S/C40H62N6O2/c1-3-5-7-9-11-13-15-17-19-21-29-33-36(44-26-23-41-33)31(37-34(29)42-24-27-45-37)32-38-35(43-25-28-46-38)30(39(47)40(32)48)22-20-18-16-14-12-10-8-6-4-2/h41,45,47-48H,3-28H2,1-2H3
InChIKey
RRXORYQDUVFKDR-UHFFFAOYSA-N
Compound name
5-undecyl-8-(10-undecyl-2,3,4,7,8,9-hexahydropyrazino[2,3-g]quinoxalin-5-yl)-2,3-dihydroquinoxaline-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.4934 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.50068 274.6
[M+Na]+ 681.48262 274.5
[M-H]- 657.48612 267.3
[M+NH4]+ 676.52722 266.8
[M+K]+ 697.45656 261.0
[M+H-H2O]+ 641.49066 258.3
[M+HCOO]- 703.49160 271.4
[M+CH3COO]- 717.50725 269.6
[M+Na-2H]- 679.46807 269.8
[M]+ 658.49285 275.5
[M]- 658.49395 275.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.