CID 171119317

Arthriniumsteroid d

Structural Information

Molecular Formula
C24H30O7
SMILES
C[C@@H]1C[C@H]2[C@@H]3C=C(C4=CC(=O)CC[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)C)O
InChI
InChI=1S/C24H30O7/c1-12-7-15-16-9-18(27)17-8-14(26)5-6-21(17,3)24(16)20(31-24)10-22(15,4)23(12,29)19(28)11-30-13(2)25/h8-9,12,15-16,20,27,29H,5-7,10-11H2,1-4H3/t12-,15+,16+,20+,21+,22+,23+,24-/m1/s1
InChIKey
KWIQHBHXSPQAAO-TTYKLYEPSA-N
Compound name
[2-[(1S,2S,10R,11S,13R,14R,15S,17S)-8,14-dihydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-6,8-dien-14-yl]-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.19916 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.206436 197.8
[M+Na]+ 453.188378 206.5
[M-H]- 429.191884 202.7
[M+NH4]+ 448.232983 213.1
[M+K]+ 469.162318 204.9
[M+H-H2O]+ 413.196420 195.3
[M+HCOO]- 475.197361 201.4
[M+CH3COO]- 489.213011 228.4
[M+Na-2H]- 451.173826 200.0
[M]+ 430.19861142 203.9
[M]- 430.19970858 203.9
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.