CID 121231435

Lupeol linoleate

Structural Information

Molecular Formula
C48H80O2
SMILES
CCCCC/C=C\CCCCCCC/C=C\CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C)C(=C)C)C
InChI
InChI=1S/C48H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(49)50-41-30-32-46(7)39(44(41,4)5)29-33-48(9)40(46)27-26-38-43-37(36(2)3)28-31-45(43,6)34-35-47(38,48)8/h14-15,23-24,37-41,43H,2,10-13,16-22,25-35H2,1,3-9H3/b15-14-,24-23-/t37-,38+,39-,40+,41-,43+,45+,46-,47+,48+/m0/s1
InChIKey
QWFXYGLPKTZQPT-RBFAHVMISA-N
Compound name
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (3Z,12Z)-octadeca-3,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

0
Patents

688.61584 Da
Monoisotopic Mass

17.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.62312 276.3
[M+Na]+ 711.60506 273.2
[M-H]- 687.60856 274.8
[M+NH4]+ 706.64966 289.8
[M+K]+ 727.57900 262.4
[M+H-H2O]+ 671.61310 265.9
[M+HCOO]- 733.61404 270.2
[M+CH3COO]- 747.62969 283.1
[M+Na-2H]- 709.59051 263.1
[M]+ 688.61529 271.7
[M]- 688.61639 271.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.