CID 165368745

Macrocyclic archaetidylglycerol

Structural Information

Molecular Formula
C46H93O8P
SMILES
C[C@@H]1CCC[C@@H](CCCC(CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCO[C@@H](COCC[C@@H](CCC1)C)COP(=O)(O)OC[C@@H](CO)O)C)C)C)C)C)C
InChI
InChI=1S/C46H93O8P/c1-37-15-9-17-39(3)21-13-25-43(7)29-31-51-35-46(36-54-55(49,50)53-34-45(48)33-47)52-32-30-44(8)26-14-22-40(4)18-10-16-38(2)20-12-24-42(6)28-27-41(5)23-11-19-37/h37-48H,9-36H2,1-8H3,(H,49,50)/t37-,38-,39+,40+,41?,42?,43+,44+,45+,46-/m0/s1
InChIKey
LOGBXQDBRUPWTK-HJHXRGTFSA-N
Compound name
[(2R)-2,3-dihydroxypropyl] [(2S,7R,11R,15S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.6608 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.66808 287.0
[M+Na]+ 827.65002 274.1
[M-H]- 803.65352 284.8
[M+NH4]+ 822.69462 272.6
[M+K]+ 843.62396 275.7
[M+H-H2O]+ 787.65806 283.6
[M+HCOO]- 849.65900 279.4
[M+CH3COO]- 863.67465 276.7
[M+Na-2H]- 825.63547 266.0
[M]+ 804.66025 268.1
[M]- 804.66135 268.1
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.