CID 131751901

Mangiferdesmethylursanone

Structural Information

Molecular Formula
C29H48O2
SMILES
CC1C(CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C)O
InChI
InChI=1S/C29H48O2/c1-18-20(30)10-13-26(4)16-17-28(6)19(24(18)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h18-22,24,30H,8-17H2,1-7H3
InChIKey
KUBDEHGZXKPATK-UHFFFAOYSA-N
Compound name
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.36542 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.37270 206.9
[M+Na]+ 451.35464 211.6
[M-H]- 427.35814 208.9
[M+NH4]+ 446.39924 229.4
[M+K]+ 467.32858 204.8
[M+H-H2O]+ 411.36268 196.6
[M+HCOO]- 473.36362 205.4
[M+CH3COO]- 487.37927 212.1
[M+Na-2H]- 449.34009 205.2
[M]+ 428.36487 197.3
[M]- 428.36597 197.3
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.