CID 5272174

Aphidicolin c17,c18 bis primary phosphate

Structural Information

Molecular Formula
C20H36O10P2
SMILES
C[C@]12CC[C@H]([C@@]([C@@H]1CCC3C24CC[C@@]([C@H](C3)C4)(COP(=O)(O)O)O)(C)COP(=O)(O)O)O
InChI
InChI=1S/C20H36O10P2/c1-17(11-29-31(23,24)25)15-4-3-13-9-14-10-19(13,18(15,2)6-5-16(17)21)7-8-20(14,22)12-30-32(26,27)28/h13-16,21-22H,3-12H2,1-2H3,(H2,23,24,25)(H2,26,27,28)/t13?,14-,15+,16-,17+,18+,19?,20+/m1/s1
InChIKey
PTDQPRMRZDYQEZ-IIJPMFCKSA-N
Compound name
[(2S,5R,6R,7R,12R,13R)-5,13-dihydroxy-2,6-dimethyl-6-(phosphonooxymethyl)-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

498.17838 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.18566 213.1
[M+Na]+ 521.16760 214.4
[M-H]- 497.17110 205.5
[M+NH4]+ 516.21220 228.7
[M+K]+ 537.14154 213.6
[M+H-H2O]+ 481.17564 207.4
[M+HCOO]- 543.17658 220.6
[M+CH3COO]- 557.19223 227.9
[M+Na-2H]- 519.15305 218.0
[M]+ 498.17783 211.6
[M]- 498.17893 211.6
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.