CID 137323887

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

Structural Information

Molecular Formula
C41H64O4
SMILES
C1CC2C3CC(CCC3C2C=C1)CCCCCCCCO[C@@H](CO)COC(=O)CCCCCC4CC5C6C=CCCC6C5C=C4
InChI
InChI=1S/C41H64O4/c42-28-32(29-45-41(43)20-8-5-7-15-31-22-24-38-34-17-10-12-19-36(34)40(38)27-31)44-25-13-4-2-1-3-6-14-30-21-23-37-33-16-9-11-18-35(33)39(37)26-30/h9,12,16,19,22,24,30-40,42H,1-8,10-11,13-15,17-18,20-21,23,25-29H2/t30?,31?,32-,33?,34?,35?,36?,37?,38?,39?,40?/m0/s1
InChIKey
BRBKZFBOOOLWJO-KNVKINKTSA-N
Compound name
[(2S)-2-[8-(1,2,3,4,4a,4b,7,8,8a,8b-decahydrobiphenylen-2-yl)octoxy]-3-hydroxypropyl] 6-(1,2,4a,4b,5,6,8a,8b-octahydrobiphenylen-2-yl)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.48047 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.48775 245.3
[M+Na]+ 643.46969 236.3
[M-H]- 619.47319 245.8
[M+NH4]+ 638.51429 236.7
[M+K]+ 659.44363 236.5
[M+H-H2O]+ 603.47773 224.2
[M+HCOO]- 665.47867 242.8
[M+CH3COO]- 679.49432 270.3
[M+Na-2H]- 641.45514 235.6
[M]+ 620.47992 257.8
[M]- 620.48102 257.8
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.