CID 135563790

Mutildienyl diphosphate

Structural Information

Molecular Formula
C20H36O7P2
SMILES
C[C@@H]1CC[C@]2(CCC[C@H]2[C@]1(C)CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C(=C)C
InChI
InChI=1S/C20H36O7P2/c1-15(2)20-11-6-7-18(20)19(5,17(4)9-13-20)12-8-16(3)10-14-26-29(24,25)27-28(21,22)23/h10,17-18H,1,6-9,11-14H2,2-5H3,(H,24,25)(H2,21,22,23)/b16-10+/t17-,18+,19-,20-/m1/s1
InChIKey
QAQWSQUHPLKXKY-BYQVLKJJSA-N
Compound name
[(E)-5-[(3aS,4R,5R,7aS)-4,5-dimethyl-7a-prop-1-en-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.19363 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.20091 207.8
[M+Na]+ 473.18285 209.1
[M-H]- 449.18635 203.7
[M+NH4]+ 468.22745 222.0
[M+K]+ 489.15679 207.3
[M+H-H2O]+ 433.19089 201.2
[M+HCOO]- 495.19183 225.5
[M+CH3COO]- 509.20748 224.6
[M+Na-2H]- 471.16830 204.9
[M]+ 450.19308 208.8
[M]- 450.19418 208.8
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.