CID 71581110

Saturated archaetidylinositol

Structural Information

Molecular Formula
C49H99O11P
SMILES
C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChI
InChI=1S/C49H99O11P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-57-33-43(34-59-61(55,56)60-49-47(53)45(51)44(50)46(52)48(49)54)58-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-54H,11-34H2,1-10H3,(H,55,56)/t37-,38-,39-,40-,41-,42-,43+,44?,45-,46+,47-,48-,49?/m1/s1
InChIKey
JTCUWWRWFRHYJL-NACUOZDDSA-N
Compound name
[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

894.6925 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.69978 308.1
[M+Na]+ 917.68172 303.7
[M-H]- 893.68522 302.8
[M+NH4]+ 912.72632 314.4
[M+K]+ 933.65566 314.4
[M+H-H2O]+ 877.68976 296.8
[M+HCOO]- 939.69070 288.1
[M+CH3COO]- 953.70635 312.6
[M+Na-2H]- 915.66717 282.5
[M]+ 894.69195 307.3
[M]- 894.69305 307.3
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.