CID 24778510

1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol

Structural Information

Molecular Formula
C39H70O4
SMILES
CC(C)CCCCCCCCCCCCC(=O)OC[C@H](CO)OCCCCCCCCC1CCC2C(C1)C3C2C4C3CC4
InChI
InChI=1S/C39H70O4/c1-30(2)19-15-11-7-5-3-4-6-8-13-17-21-37(41)43-29-32(28-40)42-26-18-14-10-9-12-16-20-31-22-23-35-36(27-31)39-34-25-24-33(34)38(35)39/h30-36,38-40H,3-29H2,1-2H3/t31?,32-,33?,34?,35?,36?,38?,39?/m0/s1
InChIKey
QCHBHNNYXGOTCL-GXJVVETESA-N
Compound name
[(2S)-3-hydroxy-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propyl] 14-methylpentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.5274 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.53468 248.2
[M+Na]+ 625.51662 239.3
[M-H]- 601.52012 246.7
[M+NH4]+ 620.56122 236.0
[M+K]+ 641.49056 242.6
[M+H-H2O]+ 585.52466 227.2
[M+HCOO]- 647.52560 247.9
[M+CH3COO]- 661.54125 272.6
[M+Na-2H]- 623.50207 236.0
[M]+ 602.52685 273.1
[M]- 602.52795 273.1
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.