CID 137323876

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

Structural Information

Molecular Formula
C39H70O4
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OCCCCCCCCC1CCC2C(C1)C3C2C4C3CC4
InChI
InChI=1S/C39H70O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22-37(41)43-30-32(29-40)42-27-20-17-14-13-15-18-21-31-23-24-35-36(28-31)39-34-26-25-33(34)38(35)39/h31-36,38-40H,2-30H2,1H3/t31?,32-,33?,34?,35?,36?,38?,39?/m0/s1
InChIKey
MEBZUNIQLRMLRU-GXJVVETESA-N
Compound name
[(2S)-3-hydroxy-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.5274 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.53468 243.6
[M+Na]+ 625.51662 235.1
[M-H]- 601.52012 242.1
[M+NH4]+ 620.56122 231.6
[M+K]+ 641.49056 238.0
[M+H-H2O]+ 585.52466 222.7
[M+HCOO]- 647.52560 244.2
[M+CH3COO]- 661.54125 272.0
[M+Na-2H]- 623.50207 232.8
[M]+ 602.52685 269.1
[M]- 602.52795 269.1
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.