CID 98117852

All-trans-octaprenyl phosphate

Structural Information

Molecular Formula
C40H67O4P
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C40H67O4P/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-44-45(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H2,41,42,43)/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+
InChIKey
KVTNIWHEHVWGJC-DJMILUHSSA-N
Compound name
[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.4777 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.48498 245.9
[M+Na]+ 665.46692 254.6
[M-H]- 641.47042 244.0
[M+NH4]+ 660.51152 256.9
[M+K]+ 681.44086 258.4
[M+H-H2O]+ 625.47496 239.1
[M+HCOO]- 687.47590 239.8
[M+CH3COO]- 701.49155 269.6
[M+Na-2H]- 663.45237 232.8
[M]+ 642.47715 243.0
[M]- 642.47825 243.0
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.