CID 46173734

Chebi:157670

Structural Information

Molecular Formula
C73H122O21P2
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)OP(=O)(O)OP(=O)(O)OC/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)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CO)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C73H122O21P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-87-95(83,84)94-96(85,86)93-73-68(82)70(63(77)61(47-75)90-73)92-71-67(81)65(79)69(59(13)88-71)91-72-66(80)64(78)62(76)60(46-74)89-72/h24,26,28,30,32,34,36,38,40,42,44,59-82H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,83,84)(H,85,86)/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59-,60+,61+,62+,63-,64-,65-,66-,67+,68+,69-,70-,71-,72+,73+/m0/s1
InChIKey
PWFHKWYTYWTQSK-VQWRVLIDSA-N
Compound name
[(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1396.7954 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1397.8027 373.6
[M+Na]+ 1419.7846 376.6
[M+NH4]+ 1414.8292 376.5
[M+K]+ 1435.7586 373.4
[M-H]- 1395.7881 372.1
[M+Na-2H]- 1417.7701 394.4
[M]+ 1396.7949 376.2
[M]- 1396.7959 376.2
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.