CID 90658310

Aatgal-pp-lipid

Structural Information

Molecular Formula
C63H106N2O10P2
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)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)NC(=O)C)O)N
InChI
InChI=1S/C63H106N2O10P2/c1-47(2)25-15-26-48(3)27-16-28-49(4)29-17-30-50(5)31-18-32-51(6)33-19-34-52(7)35-20-36-53(8)37-21-38-54(9)39-22-40-55(10)41-23-42-56(11)43-24-44-57(12)45-46-72-76(68,69)75-77(70,71)74-63-61(65-59(14)66)62(67)60(64)58(13)73-63/h25,27,29,31,33,35,37,39,41,43,45,58,60-63,67H,15-24,26,28,30,32,34,36,38,40,42,44,46,64H2,1-14H3,(H,65,66)(H,68,69)(H,70,71)/b48-27+,49-29+,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-,57-45-/t58-,60+,61-,62+,63-/m1/s1
InChIKey
RPFZZWLWWYHEGN-PLIMUWPISA-N
Compound name
[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-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
2
Annotation Hits

2
References

0
Patents

1112.7323 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1113.739576 312.4
[M+Na]+ 1135.721518 321.0
[M-H]- 1111.725024 323.4
[M+NH4]+ 1130.766123 332.9
[M+K]+ 1151.695458 330.7
[M+H-H2O]+ 1095.729560 298.4
[M+HCOO]- 1157.730501 296.5
[M+CH3COO]- 1171.746151 352.5
[M+Na-2H]- 1133.706966 293.2
[M]+ 1112.73175142 315.6
[M]- 1112.73284858 315.6
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.