CID 10700068

Stearyl glycyrrhetinate

Structural Information

Molecular Formula
C48H82O4
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)[C@]1(CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2C1)C)C)C
InChI
InChI=1S/C48H82O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-52-42(51)45(5)30-29-44(4)31-32-47(7)36(37(44)35-45)34-38(49)41-46(6)27-26-40(50)43(2,3)39(46)25-28-48(41,47)8/h34,37,39-41,50H,9-33,35H2,1-8H3/t37-,39-,40-,41+,44+,45-,46-,47+,48+/m0/s1
InChIKey
WNIFXKPDILJURQ-JKPOUOEOSA-N
Compound name
octadecyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

4796
Patents

722.62134 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.62862 276.0
[M+Na]+ 745.61056 274.0
[M-H]- 721.61406 273.5
[M+NH4]+ 740.65516 287.7
[M+K]+ 761.58450 266.7
[M+H-H2O]+ 705.61860 263.8
[M+HCOO]- 767.61954 268.6
[M+CH3COO]- 781.63519 286.8
[M+Na-2H]- 743.59601 268.4
[M]+ 722.62079 275.4
[M]- 722.62189 275.4
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

patents stripe