CID 24778513

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

Structural Information

Molecular Formula
C41H64O4
SMILES
C1CC2C(CC1CCCCCCCCO[C@@H](CO)COC(=O)CCCCCC3CC4C3C5C4C6C5C7C6CC7)C8C2C9C8CC9
InChI
InChI=1S/C41H64O4/c42-22-26(44-19-9-4-2-1-3-6-10-24-13-14-31-32(20-24)37-28-16-15-27(28)36(31)37)23-45-34(43)12-8-5-7-11-25-21-33-35(25)41-39-30-18-17-29(30)38(39)40(33)41/h24-33,35-42H,1-23H2/t24?,25?,26-,27?,28?,29?,30?,31?,32?,33?,35?,36?,37?,38?,39?,40?,41?/m0/s1
InChIKey
XKWHWOPINKVIBL-LJQAEPDPSA-N
Compound name
[(2S)-3-hydroxy-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

0
Patents

620.48047 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.48775 245.9
[M+Na]+ 643.46969 243.7
[M-H]- 619.47319 248.2
[M+NH4]+ 638.51429 239.2
[M+K]+ 659.44363 244.9
[M+H-H2O]+ 603.47773 236.1
[M+HCOO]- 665.47867 242.0
[M+CH3COO]- 679.49432 289.2
[M+Na-2H]- 641.45514 232.9
[M]+ 620.47992 253.5
[M]- 620.48102 253.5
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.