CID 137323881

Lmgl02070019

Structural Information

Molecular Formula
C43H68O4
SMILES
C1CC2C1C3C2C4C3C5C4C(C5)CCCCCCCC(=O)OC[C@H](CO)OCCCCCCCCC6CCC78CC(C7C6)C9C8CC9
InChI
InChI=1S/C43H68O4/c44-25-29(46-21-11-7-2-1-4-8-12-27-19-20-43-24-34(36(43)22-27)30-17-18-35(30)43)26-47-37(45)14-10-6-3-5-9-13-28-23-33-38(28)42-40-32-16-15-31(32)39(40)41(33)42/h27-36,38-42,44H,1-26H2/t27?,28?,29-,30?,31?,32?,33?,34?,35?,36?,38?,39?,40?,41?,42?,43?/m0/s1
InChIKey
CPDGOYRBRHVZMS-LZCCEYQLSA-N
Compound name
[(2S)-3-hydroxy-2-[8-(4-tetracyclo[5.4.1.01,6.08,11]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

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.51908 248.9
[M+Na]+ 671.50102 245.3
[M-H]- 647.50452 251.7
[M+NH4]+ 666.54562 240.3
[M+K]+ 687.47496 247.2
[M+H-H2O]+ 631.50906 237.3
[M+HCOO]- 693.51000 244.8
[M+CH3COO]- 707.52565 288.5
[M+Na-2H]- 669.48647 235.6
[M]+ 648.51125 261.0
[M]- 648.51235 261.0
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.