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

12
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

literature stripe

Patent stripe

patents stripe