CID 49766653

Nsc122418

Structural Information

Molecular Formula
C20H28O4
SMILES
CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC(C3C[C@H]2O)(C)C)C)O
InChI
InChI=1S/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10-12,21-22H,6-9H2,1-5H3/t11-,12?,20+/m1/s1
InChIKey
WAZYPYJGZYLHHT-SEYFCWQZSA-N
Compound name
(4bS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.19876 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 176.2
[M+Na]+ 355.18798 184.0
[M-H]- 331.19148 178.6
[M+NH4]+ 350.23258 195.6
[M+K]+ 371.16192 180.0
[M+H-H2O]+ 315.19602 171.6
[M+HCOO]- 377.19696 186.0
[M+CH3COO]- 391.21261 212.3
[M+Na-2H]- 353.17343 176.3
[M]+ 332.19821 174.0
[M]- 332.19931 174.0
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

No patent data available for this compound.