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]+ 429.372696 206.9
[M+Na]+ 451.354638 211.6
[M-H]- 427.358144 208.9
[M+NH4]+ 446.399243 229.4
[M+K]+ 467.328578 204.8
[M+H-H2O]+ 411.362680 196.6
[M+HCOO]- 473.363621 205.4
[M+CH3COO]- 487.379271 212.1
[M+Na-2H]- 449.340086 205.2
[M]+ 428.36487142 197.3
[M]- 428.36596858 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.