CID 138398998

Dtxsid70952406

Structural Information

Molecular Formula
C27H49O10P
SMILES
CC(C)CC(C)CC(C)C1=CC=CC=C1OCCOCCOCCOCCOCCOCCOP(=O)(O)O
InChI
InChI=1S/C27H49O10P/c1-23(2)21-24(3)22-25(4)26-7-5-6-8-27(26)36-19-17-34-15-13-32-11-9-31-10-12-33-14-16-35-18-20-37-38(28,29)30/h5-8,23-25H,9-22H2,1-4H3,(H2,28,29,30)
InChIKey
MYSWHEBECSXJAC-UHFFFAOYSA-N
Compound name
2-[2-[2-[2-[2-[2-[2-(4,6-dimethylheptan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.30634 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.31362 226.6
[M+Na]+ 587.29556 229.5
[M-H]- 563.29906 220.9
[M+NH4]+ 582.34016 232.2
[M+K]+ 603.26950 224.6
[M+H-H2O]+ 547.30360 220.2
[M+HCOO]- 609.30454 236.2
[M+CH3COO]- 623.32019 249.7
[M+Na-2H]- 585.28101 210.7
[M]+ 564.30579 226.1
[M]- 564.30689 226.1
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.