CID 138388124

Pre-sodorifen diphosphate

Structural Information

Molecular Formula
C16H30O7P2
SMILES
C[C@@H]1[C@H]([C@](C(=C1C)C)(C)CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C
InChI
InChI=1S/C16H30O7P2/c1-11(8-10-22-25(20,21)23-24(17,18)19)7-9-16(6)14(4)12(2)13(3)15(16)5/h8,12,14H,7,9-10H2,1-6H3,(H,20,21)(H2,17,18,19)/b11-8+/t12-,14+,16-/m0/s1
InChIKey
ZODJECNQEXUGEC-WBUYXRLSSA-N
Compound name
[(E)-3-methyl-5-[(1S,4R,5R)-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.14667 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.15395 192.4
[M+Na]+ 419.13589 197.7
[M-H]- 395.13939 189.6
[M+NH4]+ 414.18049 190.1
[M+K]+ 435.10983 196.5
[M+H-H2O]+ 379.14393 185.1
[M+HCOO]- 441.14487 206.0
[M+CH3COO]- 455.16052 216.9
[M+Na-2H]- 417.12134 189.3
[M]+ 396.14612 199.0
[M]- 396.14722 199.0
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.