CID 137323880

Lmgl02070018

Structural Information

Molecular Formula
C43H70O4
SMILES
C1CC2C3CCC(CC3C2C=C1)CCCCCCCC(=O)OC[C@H](CO)OCCCCCCCCC4CCC5C(C4)C6C5C7C6CC7
InChI
InChI=1S/C43H70O4/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/h12,17,30-40,42-44H,1-11,13-16,18-29H2/t30?,31?,32-,33?,34?,35?,36?,37?,38?,39?,40?,42?,43?/m0/s1
InChIKey
KPECYQIHLLHGNH-JITVRKTASA-N
Compound name
[(2S)-3-hydroxy-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propyl] 8-(1,2,3,4,4a,4b,5,6,8a,8b-decahydrobiphenylen-2-yl)octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.5274 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.53468 233.4
[M+Na]+ 673.51662 225.1
[M-H]- 649.52012 234.4
[M+NH4]+ 668.56122 219.1
[M+K]+ 689.49056 229.7
[M+H-H2O]+ 633.52466 211.8
[M+HCOO]- 695.52560 228.7
[M+CH3COO]- 709.54125 280.2
[M+Na-2H]- 671.50207 222.6
[M]+ 650.52685 253.6
[M]- 650.52795 253.6
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.