CID 286951

Nsc146188

Structural Information

Molecular Formula
C21H34O4
SMILES
CC(C)C1=CCC2C3(CCCC(C3CCC2(C1O)O)(C)C(=O)OC)C
InChI
InChI=1S/C21H34O4/c1-13(2)14-7-8-16-19(3)10-6-11-20(4,18(23)25-5)15(19)9-12-21(16,24)17(14)22/h7,13,15-17,22,24H,6,8-12H2,1-5H3
InChIKey
VZUUIOHQORPRQK-UHFFFAOYSA-N
Compound name
methyl 8,8a-dihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.2457 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.25298 185.6
[M+Na]+ 373.23492 190.0
[M-H]- 349.23842 186.6
[M+NH4]+ 368.27952 205.4
[M+K]+ 389.20886 187.0
[M+H-H2O]+ 333.24296 180.8
[M+HCOO]- 395.24390 192.4
[M+CH3COO]- 409.25955 212.4
[M+Na-2H]- 371.22037 185.9
[M]+ 350.24515 181.6
[M]- 350.24625 181.6
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.