CID 171119050

3-palmitoyl-taraxast-20-ene-3beta,16beta,22alpha-triol

Structural Information

Molecular Formula
C46H80O4
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@@H]4[C@H]5[C@@H](C(=C[C@@H]([C@@]5([C@H](C[C@]4([C@@]3(CCC2C1(C)C)C)C)O)C)O)C)C)C
InChI
InChI=1S/C46H80O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(49)50-39-27-28-43(6)35(42(39,4)5)26-29-44(7)36(43)25-24-34-41-33(3)32(2)30-37(47)46(41,9)38(48)31-45(34,44)8/h30,33-39,41,47-48H,10-29,31H2,1-9H3/t33-,34-,35?,36?,37+,38+,39+,41-,43+,44-,45-,46-/m1/s1
InChIKey
QPYYOHCAQKRDEU-BCUPILIBSA-N
Compound name
[(3S,6aR,6aR,6bR,8S,8aS,9S,12S,12aR,14bR)-8,9-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.60565 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.61293 272.9
[M+Na]+ 719.59487 271.4
[M-H]- 695.59837 270.0
[M+NH4]+ 714.63947 283.8
[M+K]+ 735.56881 264.3
[M+H-H2O]+ 679.60291 262.4
[M+HCOO]- 741.60385 264.3
[M+CH3COO]- 755.61950 283.9
[M+Na-2H]- 717.58032 263.7
[M]+ 696.60510 271.1
[M]- 696.60620 271.1
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.