CID 24778502

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

Structural Information

Molecular Formula
C39H72O3
SMILES
CCCCCCCCCCCCCCCCOC[C@H](CO)OCCCCCCCCC1CCC2C(C1)C3C2C4C3CC4
InChI
InChI=1S/C39H72O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-27-41-31-33(30-40)42-28-21-18-15-13-16-19-22-32-23-24-36-37(29-32)39-35-26-25-34(35)38(36)39/h32-40H,2-31H2,1H3/t32?,33-,34?,35?,36?,37?,38?,39?/m0/s1
InChIKey
NYMMXPUZDXZSTN-DVMMVEDMSA-N
Compound name
(2S)-3-hexadecoxy-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.54816 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.55544 238.1
[M+Na]+ 611.53738 230.4
[M-H]- 587.54088 236.9
[M+NH4]+ 606.58198 227.0
[M+K]+ 627.51132 232.4
[M+H-H2O]+ 571.54542 217.6
[M+HCOO]- 633.54636 239.6
[M+CH3COO]- 647.56201 271.0
[M+Na-2H]- 609.52283 228.5
[M]+ 588.54761 263.9
[M]- 588.54871 263.9
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.