CID 42607487

1-(6-[5]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phospho-(1'-sn-glycerol)

Structural Information

Molecular Formula
C44H71O9P
SMILES
C1CC2C(CC1CCCCCCCCO[C@H](COC(=O)CCCCCC3CC4C3C5C4C6C5C7C6CC7)COP(=O)(O)OC[C@H](CO)O)C8C2C9C8CC9
InChI
InChI=1S/C44H71O9P/c45-22-28(46)23-52-54(48,49)53-25-29(50-19-9-4-2-1-3-6-10-26-13-14-34-35(20-26)40-31-16-15-30(31)39(34)40)24-51-37(47)12-8-5-7-11-27-21-36-38(27)44-42-33-18-17-32(33)41(42)43(36)44/h26-36,38-46H,1-25H2,(H,48,49)/t26?,27?,28-,29+,30?,31?,32?,33?,34?,35?,36?,38?,39?,40?,41?,42?,43?,44?/m0/s1
InChIKey
UEMBUFLDEFJQDR-CHVWZDHSSA-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] 6-(4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

774.4836 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.49088 268.2
[M+Na]+ 797.47282 264.2
[M-H]- 773.47632 269.6
[M+NH4]+ 792.51742 259.9
[M+K]+ 813.44676 266.0
[M+H-H2O]+ 757.48086 257.1
[M+HCOO]- 819.48180 263.0
[M+CH3COO]- 833.49745 291.8
[M+Na-2H]- 795.45827 252.7
[M]+ 774.48305 275.3
[M]- 774.48415 275.3
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

patents stripe