CID 6439849

Phytonadiol sodium diphosphate

Structural Information

Molecular Formula
C31H50O8P2
SMILES
CC1=C(C2=CC=CC=C2C(=C1C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OP(=O)(O)O)OP(=O)(O)O
InChI
InChI=1S/C31H50O8P2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(38-40(32,33)34)28-18-7-8-19-29(28)31(27)39-41(35,36)37/h7-8,18-20,22-24H,9-17,21H2,1-6H3,(H2,32,33,34)(H2,35,36,37)/b25-20+/t23-,24-/m1/s1
InChIKey
GWPPODHQIFSQLZ-NKFFZRIASA-N
Compound name
[2-methyl-4-phosphonooxy-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

612.2981 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.30538 220.9
[M+Na]+ 635.28732 223.9
[M-H]- 611.29082 218.3
[M+NH4]+ 630.33192 225.0
[M+K]+ 651.26126 219.8
[M+H-H2O]+ 595.29536 204.5
[M+HCOO]- 657.29630 231.2
[M+CH3COO]- 671.31195 261.0
[M+Na-2H]- 633.27277 203.8
[M]+ 612.29755 217.0
[M]- 612.29865 217.0
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.