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 312.4
[M+Na]+ 1135.7215 321.0
[M-H]- 1111.7250 323.4
[M+NH4]+ 1130.7661 332.9
[M+K]+ 1151.6955 330.7
[M+H-H2O]+ 1095.7296 298.4
[M+HCOO]- 1157.7305 296.5
[M+CH3COO]- 1171.7462 352.5
[M+Na-2H]- 1133.7070 293.2
[M]+ 1112.7318 315.6
[M]- 1112.7328 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.