CID 73242224

3,17-dihydroxy-5,9-dioxo-4,5-9,10-diseco-androsta-1(10),2-dien-4-oic acid

Structural Information

Molecular Formula
C19H26O6
SMILES
C/C(=C/C=C(\C(=O)O)/O)/C(=O)CC[C@H]1[C@@H]2CC[C@@H]([C@]2(CCC1=O)C)O
InChI
InChI=1S/C19H26O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,17,22-23H,4-5,7-10H2,1-2H3,(H,24,25)/b11-3-,16-6+/t12-,13-,17-,19-/m0/s1
InChIKey
VFZJOUAHKAQPBP-VQFZKUMASA-N
Compound name
(2E,4Z)-8-[(1S,3aS,4S,7aS)-1-hydroxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]-2-hydroxy-5-methyl-6-oxoocta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.17294 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.18022 183.1
[M+Na]+ 373.16216 185.7
[M-H]- 349.16566 181.8
[M+NH4]+ 368.20676 198.4
[M+K]+ 389.13610 182.0
[M+H-H2O]+ 333.17020 179.6
[M+HCOO]- 395.17114 192.4
[M+CH3COO]- 409.18679 207.3
[M+Na-2H]- 371.14761 177.2
[M]+ 350.17239 178.9
[M]- 350.17349 178.9
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.