CID 154728129

3,6,9,12,15-pentaoxahentriacontan-1-ol, 1-(dihydrogen phosphate), sodium salt (1:1)

Structural Information

Molecular Formula
C44H72NO12P
SMILES
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOP(=O)(O)O[C@@]12C=CC(=O)[C@H]3[C@@]14CCN([C@@H]2CC5=C4C(=C(C=C5)OC)O3)C
InChI
InChI=1S/C44H72NO12P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-50-25-26-51-27-28-52-29-30-53-31-32-54-33-34-55-58(47,48)57-44-21-20-37(46)42-43(44)22-23-45(2)39(44)35-36-18-19-38(49-3)41(56-42)40(36)43/h18-21,39,42H,4-17,22-35H2,1-3H3,(H,47,48)/t39-,42+,43+,44-/m1/s1
InChIKey
YQCTYEZOYGUQQJ-ZQFANWLXSA-N
Compound name
[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

837.4792 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.48648 298.4
[M+Na]+ 860.46842 290.2
[M-H]- 836.47192 293.9
[M+NH4]+ 855.51302 296.0
[M+K]+ 876.44236 291.2
[M+H-H2O]+ 820.47646 284.0
[M+HCOO]- 882.47740 302.5
[M+CH3COO]- 896.49305 302.3
[M+Na-2H]- 858.45387 295.4
[M]+ 837.47865 317.6
[M]- 837.47975 317.6
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.