CID 15944650

(3e,1z)-4,5-9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate

Structural Information

Molecular Formula
C19H24O6
SMILES
C/C(=C/C=C(\C(=O)O)/O)/C(=O)CC[C@H]1[C@@H]2CCC(=O)[C@]2(CCC1=O)C
InChI
InChI=1S/C19H24O6/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/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/b11-3-,16-6+/t12-,13-,19-/m0/s1
InChIKey
HRJXKKSJPNWKCP-PBEJIIKFSA-N
Compound name
(2E,4Z)-8-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]-2-hydroxy-5-methyl-6-oxoocta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

98
Patents

348.1573 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.164576 180.7
[M+Na]+ 371.146518 184.1
[M-H]- 347.150024 180.9
[M+NH4]+ 366.191123 196.7
[M+K]+ 387.120458 180.5
[M+H-H2O]+ 331.154560 177.1
[M+HCOO]- 393.155501 191.8
[M+CH3COO]- 407.171151 208.7
[M+Na-2H]- 369.131966 175.4
[M]+ 348.15675142 177.7
[M]- 348.15784858 177.7
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.