CID 24778512

1-(9,14-dimethyl-pentadecanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol

Structural Information

Molecular Formula
C40H72O4
SMILES
CC(C)CCCCC(C)CCCCCCCC(=O)OC[C@H](CO)OCCCCCCCCC1CCC2C(C1)C3C2C4C3CC4
InChI
InChI=1S/C40H72O4/c1-30(2)17-14-15-19-31(3)18-11-7-6-9-13-21-38(42)44-29-33(28-41)43-26-16-10-5-4-8-12-20-32-22-23-36-37(27-32)40-35-25-24-34(35)39(36)40/h30-37,39-41H,4-29H2,1-3H3/t31?,32?,33-,34?,35?,36?,37?,39?,40?/m0/s1
InChIKey
HGKBESRAONFYCA-RDBNTFCKSA-N
Compound name
[(2S)-3-hydroxy-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propyl] 9,14-dimethylpentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.5431 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.55038 256.4
[M+Na]+ 639.53232 246.6
[M-H]- 615.53582 254.5
[M+NH4]+ 634.57692 243.5
[M+K]+ 655.50626 250.3
[M+H-H2O]+ 599.54036 235.1
[M+HCOO]- 661.54130 254.7
[M+CH3COO]- 675.55695 275.2
[M+Na-2H]- 637.51777 242.3
[M]+ 616.54255 280.8
[M]- 616.54365 280.8
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.