CID 6446236

55618-72-9

Structural Information

Molecular Formula
C50H78N2O4
SMILES
CCCCCCCOC(=O)C[N+]1(CCCCC1)C/C=C(/CC2=CC=C(C=C2)C3=CC=C(C=C3)C/C(=C/C[N+]4(CCCCC4)CC(=O)OCCCCCCC)/C)\C
InChI
InChI=1S/C50H78N2O4/c1-5-7-9-11-19-37-55-49(53)41-51(31-15-13-16-32-51)35-29-43(3)39-45-21-25-47(26-22-45)48-27-23-46(24-28-48)40-44(4)30-36-52(33-17-14-18-34-52)42-50(54)56-38-20-12-10-8-6-2/h21-30H,5-20,31-42H2,1-4H3/q+2/b43-29+,44-30+
InChIKey
SVMKSDIGVHKBGR-ICLFYWGNSA-N
Compound name
heptyl 2-[1-[(E)-4-[4-[4-[(E)-4-[1-(2-heptoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.5961 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.60338 306.3
[M+Na]+ 793.58532 295.3
[M-H]- 769.58882 308.2
[M+NH4]+ 788.62992 299.9
[M+K]+ 809.55926 276.4
[M+H-H2O]+ 753.59336 294.7
[M+HCOO]- 815.59430 305.0
[M+CH3COO]- 829.60995 275.6
[M+Na-2H]- 791.57077 295.8
[M]+ 770.59555 301.2
[M]- 770.59665 301.2
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.