CID 131751253

29-norcycloartane-3,24-dione

Structural Information

Molecular Formula
C29H46O2
SMILES
CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1=O)C)C(C)CCC(=O)C(C)C)C
InChI
InChI=1S/C29H46O2/c1-18(2)23(30)9-7-19(3)21-11-13-27(6)25-10-8-22-20(4)24(31)12-14-28(22)17-29(25,28)16-15-26(21,27)5/h18-22,25H,7-17H2,1-6H3
InChIKey
PDLGLIDWBYGRQN-UHFFFAOYSA-N
Compound name
7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

426.3498 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.35708 206.9
[M+Na]+ 449.33902 210.4
[M-H]- 425.34252 211.8
[M+NH4]+ 444.38362 223.9
[M+K]+ 465.31296 206.7
[M+H-H2O]+ 409.34706 201.7
[M+HCOO]- 471.34800 208.8
[M+CH3COO]- 485.36365 235.5
[M+Na-2H]- 447.32447 201.9
[M]+ 426.34925 205.5
[M]- 426.35035 205.5
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