CID 14485465

Taraxasterone

Structural Information

Molecular Formula
C30H48O
SMILES
CC1C2C3CCC4C5(CCC(=O)C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)C
InChI
InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3
InChIKey
ZYOCVAPRXVCQQR-UHFFFAOYSA-N
Compound name
4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-2,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

128
Patents

424.3705 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.37778 204.4
[M+Na]+ 447.35972 209.3
[M-H]- 423.36322 207.6
[M+NH4]+ 442.40432 227.6
[M+K]+ 463.33366 201.8
[M+H-H2O]+ 407.36776 193.3
[M+HCOO]- 469.36870 204.1
[M+CH3COO]- 483.38435 210.0
[M+Na-2H]- 445.34517 202.1
[M]+ 424.36995 194.4
[M]- 424.37105 194.4
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