CID 161845

Jolethin

Structural Information

Molecular Formula
C44H79I10NO8P
SMILES
CCCCCC(C(CC(C(CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC(C(CC(C(CC(C(C)I)I)I)I)I)I)I)I)I)I
InChI
InChI=1S/C44H78I10NO8P/c1-6-7-15-20-34(46)38(50)28-39(51)35(47)22-17-12-10-14-18-23-43(56)60-30-33(31-62-64(58,59)61-26-25-55(3,4)5)63-44(57)24-19-13-9-8-11-16-21-36(48)40(52)29-42(54)41(53)27-37(49)32(2)45/h32-42H,6-31H2,1-5H3/p+1
InChIKey
DXTNHIMTUBDPTM-UHFFFAOYSA-O
Compound name
2-[[2-(10,11,13,14,16,17-hexaiodooctadecanoyloxy)-3-(9,10,12,13-tetraiodooctadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

25
Patents

2049.599 Da
Monoisotopic Mass

20.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2050.6063 152.6
[M+Na]+ 2072.5882 152.6
[M+NH4]+ 2067.6328 278.0
[M+K]+ 2088.5622 152.6
[M-H]- 2048.5917 278.0
[M+Na-2H]- 2070.5737 152.6
[M]+ 2049.5985 152.6
[M]- 2049.5995 152.6
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.