CID 304256

Oxyallobetulin

Structural Information

Molecular Formula
C30H48O3
SMILES
CC1(CCC23CCC4(C(C2C1OC3=O)CCC5C4(CCC6C5(CCC(C6(C)C)O)C)C)C)C
InChI
InChI=1S/C30H48O3/c1-25(2)14-16-30-17-15-28(6)18(22(30)23(25)33-24(30)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h18-23,31H,8-17H2,1-7H3
InChIKey
BVJDDPRBYGBPKD-UHFFFAOYSA-N
Compound name
10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

178
Patents

456.36035 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.36763 208.7
[M+Na]+ 479.34957 214.7
[M-H]- 455.35307 212.5
[M+NH4]+ 474.39417 232.7
[M+K]+ 495.32351 208.2
[M+H-H2O]+ 439.35761 198.0
[M+HCOO]- 501.35855 205.9
[M+CH3COO]- 515.37420 214.3
[M+Na-2H]- 477.33502 207.1
[M]+ 456.35980 201.6
[M]- 456.36090 201.6
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