CID 53477537

Bpg(c25,c20,c25,c20)

Structural Information

Molecular Formula
C99H202O13P2
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)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)CCC[C@H](C)CCCC(C)C)O)CCC[C@H](C)CCCC(C)C
InChI
InChI=1S/C99H202O13P2/c1-79(2)37-23-41-83(9)45-27-49-87(13)53-31-55-91(17)59-35-63-95(21)67-71-107-98(75-105-69-65-93(19)61-33-57-89(15)51-29-47-85(11)43-25-39-81(5)6)77-111-113(101,102)109-73-97(100)74-110-114(103,104)112-78-99(76-106-70-66-94(20)62-34-58-90(16)52-30-48-86(12)44-26-40-82(7)8)108-72-68-96(22)64-36-60-92(18)56-32-54-88(14)50-28-46-84(10)42-24-38-80(3)4/h79-100H,23-78H2,1-22H3,(H,101,102)(H,103,104)/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,98+,99+/m1/s1
InChIKey
YXFFGMHSFQVNJI-AFOVCRGFSA-N
Compound name
[2-hydroxy-3-[hydroxy-[(2S)-2-[(3R,7R,11R,15R)-3,7,11,15,19-pentamethylicosoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]phosphoryl]oxypropyl] [(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

1661.462 Da
Monoisotopic Mass

37.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1662.4693 437.2
[M+Na]+ 1684.4512 433.1
[M-H]- 1660.4547 432.2
[M+NH4]+ 1679.4958 469.8
[M+K]+ 1700.4252 466.1
[M+H-H2O]+ 1644.4593 426.6
[M+HCOO]- 1706.4602 377.4
[M+CH3COO]- 1720.4759 400.9
[M+Na-2H]- 1682.4367 407.7
[M]+ 1661.4615 474.9
[M]- 1661.4625 474.9
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.