CID 24778514

1-(8-[5]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol

Structural Information

Molecular Formula
C43H68O4
SMILES
C1CC2C(CC1CCCCCCCCO[C@@H](CO)COC(=O)CCCCCCCC3CC4C3C5C4C6C5C7C6CC7)C8C2C9C8CC9
InChI
InChI=1S/C43H68O4/c44-24-28(46-21-11-7-2-1-4-8-12-26-15-16-33-34(22-26)39-30-18-17-29(30)38(33)39)25-47-36(45)14-10-6-3-5-9-13-27-23-35-37(27)43-41-32-20-19-31(32)40(41)42(35)43/h26-35,37-44H,1-25H2/t26?,27?,28-,29?,30?,31?,32?,33?,34?,35?,37?,38?,39?,40?,41?,42?,43?/m0/s1
InChIKey
ZHQUDCJDOZBCQY-VODFKALLSA-N
Compound name
[(2S)-3-hydroxy-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propyl] 8-(4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.5118 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.51908 248.0
[M+Na]+ 671.50102 245.7
[M-H]- 647.50452 250.2
[M+NH4]+ 666.54562 241.1
[M+K]+ 687.47496 246.8
[M+H-H2O]+ 631.50906 238.1
[M+HCOO]- 693.51000 243.9
[M+CH3COO]- 707.52565 289.8
[M+Na-2H]- 669.48647 234.8
[M]+ 648.51125 255.6
[M]- 648.51235 255.6
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.