CID 5280650

Solanesyl diphosphate

Structural Information

Molecular Formula
C45H76O7P2
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+
InChIKey
IVLBHBFTRNVIAP-MEGGAXOGSA-N
Compound name
[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

185
Patents

790.50665 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.51393 269.4
[M+Na]+ 813.49587 274.9
[M-H]- 789.49937 271.3
[M+NH4]+ 808.54047 284.0
[M+K]+ 829.46981 280.9
[M+H-H2O]+ 773.50391 253.5
[M+HCOO]- 835.50485 259.5
[M+CH3COO]- 849.52050 290.5
[M+Na-2H]- 811.48132 251.8
[M]+ 790.50610 268.3
[M]- 790.50720 268.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe