CID 489921

Karounidiol 29-benzoate

Structural Information

Molecular Formula
C37H52O3
SMILES
C[C@]12CC[C@@](C[C@H]1[C@@]3(CC=C4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)[C@]3(CC2)C)C)(C)COC(=O)C6=CC=CC=C6
InChI
InChI=1S/C37H52O3/c1-32(2)28-14-13-27-26(35(28,5)17-16-30(32)38)15-18-37(7)29-23-33(3,19-20-34(29,4)21-22-36(27,37)6)24-40-31(39)25-11-9-8-10-12-25/h8-13,15,28-30,38H,14,16-24H2,1-7H3/t28-,29+,30+,33+,34+,35+,36+,37-/m0/s1
InChIKey
SUUKYJXVEXQKNZ-YBTZDMJXSA-N
Compound name
[(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicen-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

544.39166 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.39894 235.9
[M+Na]+ 567.38088 240.3
[M-H]- 543.38438 240.5
[M+NH4]+ 562.42548 254.4
[M+K]+ 583.35482 233.8
[M+H-H2O]+ 527.38892 220.5
[M+HCOO]- 589.38986 235.0
[M+CH3COO]- 603.40551 239.2
[M+Na-2H]- 565.36633 234.3
[M]+ 544.39111 230.0
[M]- 544.39221 230.0
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.