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]+ 351.252976 185.6
[M+Na]+ 373.234918 190.0
[M-H]- 349.238424 186.6
[M+NH4]+ 368.279523 205.4
[M+K]+ 389.208858 187.0
[M+H-H2O]+ 333.242960 180.8
[M+HCOO]- 395.243901 192.4
[M+CH3COO]- 409.259551 212.4
[M+Na-2H]- 371.220366 185.9
[M]+ 350.24515142 181.6
[M]- 350.24624858 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.