CID 53477535

Bpg(c20,c20,c20,c20)

Structural Information

Molecular Formula
C89H182O13P2
SMILES
C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OCC(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)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChI
InChI=1S/C89H182O13P2/c1-71(2)33-21-37-75(9)41-25-45-79(13)49-29-53-83(17)57-61-95-67-88(97-63-59-85(19)55-31-51-81(15)47-27-43-77(11)39-23-35-73(5)6)69-101-103(91,92)99-65-87(90)66-100-104(93,94)102-70-89(98-64-60-86(20)56-32-52-82(16)48-28-44-78(12)40-24-36-74(7)8)68-96-62-58-84(18)54-30-50-80(14)46-26-42-76(10)38-22-34-72(3)4/h71-90H,21-70H2,1-20H3,(H,91,92)(H,93,94)/t75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,88+,89+/m1/s1
InChIKey
SQGBWVNCNCINNV-BOBZZJPMSA-N
Compound name
[3-[[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis[(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

1521.3055 Da
Monoisotopic Mass

32.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1522.3128 422.3
[M+Na]+ 1544.2947 418.1
[M-H]- 1520.2982 417.8
[M+NH4]+ 1539.3393 452.2
[M+K]+ 1560.2687 447.6
[M+H-H2O]+ 1504.3028 410.3
[M+HCOO]- 1566.3037 367.9
[M+CH3COO]- 1580.3194 390.6
[M+Na-2H]- 1542.2802 392.5
[M]+ 1521.3050 453.4
[M]- 1521.3060 453.4
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.