CID 494500

Nsc625556

Structural Information

Molecular Formula
C22H28O6
SMILES
CC(C)C1=C(C2=C(C(=O)C1=O)C3(CCCC(C3CC2OC(=O)C)(C)C)C=O)O
InChI
InChI=1S/C22H28O6/c1-11(2)15-18(25)16-13(28-12(3)24)9-14-21(4,5)7-6-8-22(14,10-23)17(16)20(27)19(15)26/h10-11,13-14,25H,6-9H2,1-5H3
InChIKey
QUZUXFUSBGXSIW-UHFFFAOYSA-N
Compound name
(4a-formyl-8-hydroxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.1886 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.19588 185.4
[M+Na]+ 411.17782 192.6
[M-H]- 387.18132 188.6
[M+NH4]+ 406.22242 202.7
[M+K]+ 427.15176 190.0
[M+H-H2O]+ 371.18586 180.4
[M+HCOO]- 433.18680 195.7
[M+CH3COO]- 447.20245 223.8
[M+Na-2H]- 409.16327 184.7
[M]+ 388.18805 186.7
[M]- 388.18915 186.7
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.