CID 137323886

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

Structural Information

Molecular Formula
C41H64O4
SMILES
C1CC2C3CC(CCC3C2C=C1)CCCCCCCCO[C@@H](CO)COC(=O)CCCCCC4CC5C4C6C5C7C6C8C7CC8
InChI
InChI=1S/C41H64O4/c42-24-28(44-21-11-4-2-1-3-6-12-26-17-18-31-29-14-9-10-15-30(29)34(31)22-26)25-45-36(43)16-8-5-7-13-27-23-35-37(27)41-39-33-20-19-32(33)38(39)40(35)41/h9,14,26-35,37-42H,1-8,10-13,15-25H2/t26?,27?,28-,29?,30?,31?,32?,33?,34?,35?,37?,38?,39?,40?,41?/m0/s1
InChIKey
ONQTWKQGNCSMHQ-LONIVCIFSA-N
Compound name
[(2S)-2-[8-(1,2,3,4,4a,4b,7,8,8a,8b-decahydrobiphenylen-2-yl)octoxy]-3-hydroxypropyl] 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

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.48775 236.7
[M+Na]+ 643.46969 232.3
[M-H]- 619.47319 239.0
[M+NH4]+ 638.51429 225.2
[M+K]+ 659.44363 236.3
[M+H-H2O]+ 603.47773 220.6
[M+HCOO]- 665.47867 232.8
[M+CH3COO]- 679.49432 284.9
[M+Na-2H]- 641.45514 225.1
[M]+ 620.47992 253.2
[M]- 620.48102 253.2
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.