CID 264633

Nsc99803

Structural Information

Molecular Formula
C22H32O5
SMILES
CC(C)C1=C(C(=O)C2C(C1=O)C(CC3C2(CCCC3(C)C)C)OC(=O)C)O
InChI
InChI=1S/C22H32O5/c1-11(2)15-18(24)16-13(27-12(3)23)10-14-21(4,5)8-7-9-22(14,6)17(16)20(26)19(15)25/h11,13-14,16-17,25H,7-10H2,1-6H3
InChIKey
GZGFNUROSGAIJU-UHFFFAOYSA-N
Compound name
(6-hydroxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,4b,8a,9,10,10a-octahydrophenanthren-9-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.22498 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.23226 185.5
[M+Na]+ 399.21420 191.7
[M-H]- 375.21770 188.3
[M+NH4]+ 394.25880 203.5
[M+K]+ 415.18814 189.0
[M+H-H2O]+ 359.22224 180.8
[M+HCOO]- 421.22318 194.0
[M+CH3COO]- 435.23883 222.7
[M+Na-2H]- 397.19965 183.5
[M]+ 376.22443 184.5
[M]- 376.22553 184.5
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.