CID 25246092

All-trans-tridecaprenyl diphosphate(3-)

Structural Information

Molecular Formula
C65H108O7P2
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/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)/C)/C)C
InChI
InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/b54-29+,55-31+,56-33+,57-35+,58-37+,59-39+,60-41+,61-43+,62-45+,63-47+,64-49+,65-51+
InChIKey
DZNALTJEOIIEJL-IBZXXNHPSA-N
Compound name
phosphono [(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaenyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

1062.7571 Da
Monoisotopic Mass

21.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.7644 312.1
[M+Na]+ 1085.7463 318.7
[M-H]- 1061.7498 315.5
[M+NH4]+ 1080.7909 333.8
[M+K]+ 1101.7203 332.8
[M+H-H2O]+ 1045.7544 297.6
[M+HCOO]- 1107.7553 289.1
[M+CH3COO]- 1121.7710 335.1
[M+Na-2H]- 1083.7318 293.3
[M]+ 1062.7566 317.1
[M]- 1062.7576 317.1
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

patents stripe