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]+ 431.20644 197.8
[M+Na]+ 453.18838 206.5
[M-H]- 429.19188 202.7
[M+NH4]+ 448.23298 213.1
[M+K]+ 469.16232 204.9
[M+H-H2O]+ 413.19642 195.3
[M+HCOO]- 475.19736 201.4
[M+CH3COO]- 489.21301 228.4
[M+Na-2H]- 451.17383 200.0
[M]+ 430.19861 203.9
[M]- 430.19971 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.