CID 5280693

Alpha-d-galactosyl undecaprenyl diphosphate

Structural Information

Molecular Formula
C61H102O12P2
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/COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58+,59+,60-,61-/m1/s1
InChIKey
WADQQVAMGZIDFQ-NOHJVBJWSA-N
Compound name
[hydroxy-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl] [(2E,6E,10E,14E,18E,22E,26E,30E,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-undecaenyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1088.6847 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1089.6920 318.3
[M+Na]+ 1111.6739 320.2
[M-H]- 1087.6774 323.8
[M+NH4]+ 1106.7185 334.4
[M+K]+ 1127.6479 331.1
[M+H-H2O]+ 1071.6820 302.4
[M+HCOO]- 1133.6829 303.4
[M+CH3COO]- 1147.6986 337.3
[M+Na-2H]- 1109.6594 295.1
[M]+ 1088.6842 324.0
[M]- 1088.6852 324.0
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.