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 362.0
[M+Na]+ 2072.5882 362.0
[M-H]- 2048.5917 362.0
[M+NH4]+ 2067.6328 362.0
[M+K]+ 2088.5622 362.0
[M+H-H2O]+ 2032.5963 361.9
[M+HCOO]- 2094.5972 361.9
[M+CH3COO]- 2108.6129 254.5
[M+Na-2H]- 2070.5737 361.9
[M]+ 2049.5985 361.9
[M]- 2049.5995 361.9
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.