CID 137323878

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

Structural Information

Molecular Formula
C41H64O4
SMILES
C1CC2C(C=C1)C3C2C=CC(C3)CCCCCC(=O)OC[C@H](CO)OCCCCCCCCC4CCC5C(C4)C6C5C7C6CC7
InChI
InChI=1S/C41H64O4/c42-26-30(27-45-39(43)16-8-5-7-13-28-17-19-33-31-14-9-10-15-32(31)37(33)24-28)44-23-11-4-2-1-3-6-12-29-18-20-36-38(25-29)41-35-22-21-34(35)40(36)41/h10,15,17,19,28-38,40-42H,1-9,11-14,16,18,20-27H2/t28?,29?,30-,31?,32?,33?,34?,35?,36?,37?,38?,40?,41?/m0/s1
InChIKey
OYEFWHSLKHHRBF-NUSURSFFSA-N
Compound name
[(2S)-3-hydroxy-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propyl] 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

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.48775 227.8
[M+Na]+ 643.46969 220.7
[M-H]- 619.47319 229.4
[M+NH4]+ 638.51429 214.3
[M+K]+ 659.44363 225.5
[M+H-H2O]+ 603.47773 206.3
[M+HCOO]- 665.47867 224.5
[M+CH3COO]- 679.49432 276.9
[M+Na-2H]- 641.45514 218.2
[M]+ 620.47992 248.6
[M]- 620.48102 248.6
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.