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]+ 1113.7396 327.6
[M+Na]+ 1135.7215 334.3
[M+NH4]+ 1130.7661 338.4
[M+K]+ 1151.6955 337.1
[M-H]- 1111.7250 334.0
[M+Na-2H]- 1133.7070 328.7
[M]+ 1112.7318 332.3
[M]- 1112.7328 332.3
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.