CID 16105191

[(2r,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-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
C51H88NO6P
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](N1)CO)O)O)O
InChI
InChI=1S/C51H88NO6P/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)35-36-58-59(56,57)38-49-51(55)50(54)48(37-53)52-49/h19,21,23,25,27,29,31,33,47-55H,11-18,20,22,24,26,28,30,32,34-38H2,1-10H3,(H,56,57)/b40-21+,41-23+,42-25+,43-27+,44-29+,45-31+,46-33+/t47-,48+,49-,50+,51+/m0/s1
InChIKey
SZVZOMZQXCVSQM-VAQCPPLVSA-N
Compound name
[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-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

841.63495 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.64223 278.0
[M+Na]+ 864.62417 285.0
[M-H]- 840.62767 275.9
[M+NH4]+ 859.66877 286.6
[M+K]+ 880.59811 290.8
[M+H-H2O]+ 824.63221 269.0
[M+HCOO]- 886.63315 265.4
[M+CH3COO]- 900.64880 300.6
[M+Na-2H]- 862.60962 259.1
[M]+ 841.63440 274.4
[M]- 841.63550 274.4
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.