CID 137323889

Lmgl02070030

Structural Information

Molecular Formula
C43H68O4
SMILES
C1CC2C3CC(CCC3C2C=C1)CCCCCCCCO[C@@H](CO)COC(=O)CCCCCCCC4CC5C6C=CCCC6C5C=C4
InChI
InChI=1S/C43H68O4/c44-30-34(46-27-15-7-2-1-4-8-16-32-23-25-39-35-18-11-13-20-37(35)41(39)28-32)31-47-43(45)22-10-6-3-5-9-17-33-24-26-40-36-19-12-14-21-38(36)42(40)29-33/h11,14,18,21,24,26,32-42,44H,1-10,12-13,15-17,19-20,22-23,25,27-31H2/t32?,33?,34-,35?,36?,37?,38?,39?,40?,41?,42?/m0/s1
InChIKey
JMOLCGCWMHMCHC-QBADENQRSA-N
Compound name
[(2S)-2-[8-(1,2,3,4,4a,4b,7,8,8a,8b-decahydrobiphenylen-2-yl)octoxy]-3-hydroxypropyl] 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

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.51908 253.4
[M+Na]+ 671.50102 243.4
[M-H]- 647.50452 253.4
[M+NH4]+ 666.54562 243.6
[M+K]+ 687.47496 243.4
[M+H-H2O]+ 631.50906 231.9
[M+HCOO]- 693.51000 250.1
[M+CH3COO]- 707.52565 275.0
[M+Na-2H]- 669.48647 242.6
[M]+ 648.51125 266.2
[M]- 648.51235 266.2
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.