CID 24778511

1-(10-methyl-hexadecanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol

Structural Information

Molecular Formula
C40H72O4
SMILES
CCCCCCC(C)CCCCCCCCC(=O)OC[C@H](CO)OCCCCCCCCC1CCC2C(C1)C3C2C4C3CC4
InChI
InChI=1S/C40H72O4/c1-3-4-5-14-19-31(2)20-15-10-6-7-12-17-22-38(42)44-30-33(29-41)43-27-18-13-9-8-11-16-21-32-23-24-36-37(28-32)40-35-26-25-34(35)39(36)40/h31-37,39-41H,3-30H2,1-2H3/t31?,32?,33-,34?,35?,36?,37?,39?,40?/m0/s1
InChIKey
VBHQMDXWGTXWBW-RDBNTFCKSA-N
Compound name
[(2S)-3-hydroxy-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propyl] 10-methylhexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.5431 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.55038 252.0
[M+Na]+ 639.53232 242.7
[M-H]- 615.53582 250.2
[M+NH4]+ 634.57692 239.3
[M+K]+ 655.50626 245.9
[M+H-H2O]+ 599.54036 230.8
[M+HCOO]- 661.54130 251.3
[M+CH3COO]- 675.55695 274.6
[M+Na-2H]- 637.51777 239.3
[M]+ 616.54255 277.0
[M]- 616.54365 277.0
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.