CID 42607486

1-tetradecanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phospho-(1'-sn-glycerol)

Structural Information

Molecular Formula
C40H73O9P
SMILES
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OCCCCCCCCC1CCC2C(C1)C3C2C4C3CC4
InChI
InChI=1S/C40H73O9P/c1-2-3-4-5-6-7-8-9-10-14-17-20-38(43)47-29-33(30-49-50(44,45)48-28-32(42)27-41)46-25-18-15-12-11-13-16-19-31-21-22-36-37(26-31)40-35-24-23-34(35)39(36)40/h31-37,39-42H,2-30H2,1H3,(H,44,45)/t31?,32-,33+,34?,35?,36?,37?,39?,40?/m0/s1
InChIKey
MWPDWUVBMJGEIM-QXIBXBCJSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propyl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.4992 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.50648 269.4
[M+Na]+ 751.48842 270.0
[M-H]- 727.49192 261.6
[M+NH4]+ 746.53302 270.5
[M+K]+ 767.46236 269.9
[M+H-H2O]+ 711.49646 263.8
[M+HCOO]- 773.49740 278.1
[M+CH3COO]- 787.51305 283.4
[M+Na-2H]- 749.47387 255.9
[M]+ 728.49865 267.1
[M]- 728.49975 267.1
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.