CID 16729251

[(2r,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methyl-[(3s,6e,10e,14e,18e,22e,26e,30e)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,14,18,22,26,30,34-octaenoxy]phosphinic acid

Structural Information

Molecular Formula
C51H87O7P
SMILES
C[C@@H](CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(C[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C51H87O7P/c1-39(2)19-11-20-40(3)21-12-22-41(4)23-13-24-42(5)25-14-26-43(6)27-15-28-44(7)29-16-30-45(8)31-17-32-46(9)33-18-34-47(10)35-36-57-59(55,56)38-49-51(54)50(53)48(37-52)58-49/h19,21,23,25,27,29,31,33,47-54H,11-18,20,22,24,26,28,30,32,34-38H2,1-10H3,(H,55,56)/b40-21+,41-23+,42-25+,43-27+,44-29+,45-31+,46-33+/t47-,48+,49-,50+,51+/m0/s1
InChIKey
KNTVEQXRMUMJEV-VAQCPPLVSA-N
Compound name
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl-[(3S,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,14,18,22,26,30,34-octaenoxy]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

842.61896 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.62624 280.2
[M+Na]+ 865.60818 288.4
[M-H]- 841.61168 280.3
[M+NH4]+ 860.65278 292.2
[M+K]+ 881.58212 294.7
[M+H-H2O]+ 825.61622 274.3
[M+HCOO]- 887.61716 272.8
[M+CH3COO]- 901.63281 302.8
[M+Na-2H]- 863.59363 262.2
[M]+ 842.61841 279.0
[M]- 842.61951 279.0
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.