CID 440483

3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione

Structural Information

Molecular Formula
C19H24O4
SMILES
CC1=C(C(=C(C=C1)O)O)CC[C@H]2[C@@H]3CCC(=O)[C@]3(CCC2=O)C
InChI
InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1
InChIKey
YUHVBHDSVLKFNI-NJSLBKSFSA-N
Compound name
(3aS,4S,7aS)-4-[2-(2,3-dihydroxy-6-methylphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

16
Patents

316.16745 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.17473 173.9
[M+Na]+ 339.15667 181.4
[M-H]- 315.16017 178.9
[M+NH4]+ 334.20127 192.4
[M+K]+ 355.13061 176.3
[M+H-H2O]+ 299.16471 168.7
[M+HCOO]- 361.16565 189.3
[M+CH3COO]- 375.18130 204.6
[M+Na-2H]- 337.14212 172.6
[M]+ 316.16690 172.0
[M]- 316.16800 172.0
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.