CID 137323879

Lmgl02070017

Structural Information

Molecular Formula
C43H68O4
SMILES
C1CC2C(C=C1)C3C2C=CC(C3)CCCCCCCC(=O)OC[C@H](CO)OCCCCCCCCC4CCC5C(C4)C6C5C7C6CC7
InChI
InChI=1S/C43H68O4/c44-28-32(46-25-13-7-2-1-4-8-15-31-20-22-38-40(27-31)43-37-24-23-36(37)42(38)43)29-47-41(45)18-10-6-3-5-9-14-30-19-21-35-33-16-11-12-17-34(33)39(35)26-30/h12,17,19,21,30-40,42-44H,1-11,13-16,18,20,22-29H2/t30?,31?,32-,33?,34?,35?,36?,37?,38?,39?,40?,42?,43?/m0/s1
InChIKey
CZOGRIKACUJMLV-JITVRKTASA-N
Compound name
[(2S)-3-hydroxy-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propyl] 8-(1,2,4a,4b,5,6,8a,8b-octahydrobiphenylen-2-yl)octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.5118 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.51908 234.1
[M+Na]+ 671.50102 226.4
[M-H]- 647.50452 235.4
[M+NH4]+ 666.54562 219.9
[M+K]+ 687.47496 231.0
[M+H-H2O]+ 631.50906 212.4
[M+HCOO]- 693.51000 230.3
[M+CH3COO]- 707.52565 280.0
[M+Na-2H]- 669.48647 223.8
[M]+ 648.51125 255.2
[M]- 648.51235 255.2
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.