CID 53477536

Bpg(c25,c20,c20,c20)

Structural Information

Molecular Formula
C94H192O13P2
SMILES
C[C@@H](CCC[C@@H](C)CCC[C@@H](C)CCO[C@@H](COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@H](COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)CCC[C@H](C)CCCC(C)C
InChI
InChI=1S/C94H192O13P2/c1-75(2)35-22-39-79(9)43-26-47-83(13)51-30-52-87(17)56-34-60-91(21)64-68-103-94(72-101-66-62-89(19)58-32-54-85(15)49-28-45-81(11)41-24-37-77(5)6)74-107-109(98,99)105-70-92(95)69-104-108(96,97)106-73-93(102-67-63-90(20)59-33-55-86(16)50-29-46-82(12)42-25-38-78(7)8)71-100-65-61-88(18)57-31-53-84(14)48-27-44-80(10)40-23-36-76(3)4/h75-95H,22-74H2,1-21H3,(H,96,97)(H,98,99)/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92+,93+,94+/m1/s1
InChIKey
JZONCAFKEIZLCH-JFZDCUFRSA-N
Compound name
[(2S)-3-[[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2-[(3R,7R,11R,15R)-3,7,11,15,19-pentamethylicosoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1591.3838 Da
Monoisotopic Mass

34.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1592.3911 430.1
[M+Na]+ 1614.3730 425.9
[M-H]- 1590.3765 425.3
[M+NH4]+ 1609.4176 461.4
[M+K]+ 1630.3470 457.2
[M+H-H2O]+ 1574.3811 418.8
[M+HCOO]- 1636.3820 372.9
[M+CH3COO]- 1650.3977 396.1
[M+Na-2H]- 1612.3585 400.4
[M]+ 1591.3833 464.4
[M]- 1591.3843 464.4
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.