CID 24883440

Terpentedienyl diphosphate

Structural Information

Molecular Formula
C20H36O7P2
SMILES
C[C@@H]1CC[C@]2([C@H]([C@]1(C)CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCC=C2C)C
InChI
InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18+,19-,20-/m1/s1
InChIKey
LKJRXYMJDDAXEN-LENLPTBCSA-N
Compound name
[(E)-5-[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

11
Patents

450.19363 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.20091 208.1
[M+Na]+ 473.18285 210.5
[M-H]- 449.18635 204.4
[M+NH4]+ 468.22745 220.9
[M+K]+ 489.15679 209.1
[M+H-H2O]+ 433.19089 200.0
[M+HCOO]- 495.19183 225.9
[M+CH3COO]- 509.20748 226.4
[M+Na-2H]- 471.16830 207.0
[M]+ 450.19308 210.2
[M]- 450.19418 210.2
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.