CID 5280694

(2e,6e,10z,14z,18z,22z,26z,30z,34z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl trihydrogen diphosphate

Structural Information

Molecular Formula
C50H84O7P2
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/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37+,50-39+
InChIKey
FSCYHDCTHRVSKN-GPLVPVLESA-N
Compound name
[(2E,6E,10Z,14Z,18Z,22Z,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

332
Patents

858.5692 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.57648 281.2
[M+Na]+ 881.55842 286.9
[M-H]- 857.56192 283.4
[M+NH4]+ 876.60302 297.6
[M+K]+ 897.53236 295.0
[M+H-H2O]+ 841.56646 265.5
[M+HCOO]- 903.56740 267.9
[M+CH3COO]- 917.58305 302.4
[M+Na-2H]- 879.54387 263.1
[M]+ 858.56865 281.3
[M]- 858.56975 281.3
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.