CID 137323888

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

Structural Information

Molecular Formula
C43H68O4
SMILES
C1CC2C3CC(CCC3C2C=C1)CCCCCCCCO[C@@H](CO)COC(=O)CCCCCCCC4CC5C4C6C5C7C6C8C7CC8
InChI
InChI=1S/C43H68O4/c44-26-30(46-23-13-7-2-1-4-8-14-28-19-20-33-31-16-11-12-17-32(31)36(33)24-28)27-47-38(45)18-10-6-3-5-9-15-29-25-37-39(29)43-41-35-22-21-34(35)40(41)42(37)43/h11,16,28-37,39-44H,1-10,12-15,17-27H2/t28?,29?,30-,31?,32?,33?,34?,35?,36?,37?,39?,40?,41?,42?,43?/m0/s1
InChIKey
FWWDGGIIDNHJFU-XBECGHKCSA-N
Compound name
[(2S)-2-[8-(1,2,3,4,4a,4b,7,8,8a,8b-decahydrobiphenylen-2-yl)octoxy]-3-hydroxypropyl] 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 240.7
[M+Na]+ 671.50102 236.0
[M-H]- 647.50452 242.9
[M+NH4]+ 666.54562 228.8
[M+K]+ 687.47496 239.9
[M+H-H2O]+ 631.50906 224.4
[M+HCOO]- 693.51000 236.5
[M+CH3COO]- 707.52565 286.5
[M+Na-2H]- 669.48647 228.7
[M]+ 648.51125 257.2
[M]- 648.51235 257.2
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.