CID 171119315

Arthriniumsteroid b

Structural Information

Molecular Formula
C24H32O7
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](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/C24H32O7/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/h8,12,15-16,18,20,27,29H,5-7,9-11H2,1-4H3/t12-,15+,16+,18+,20+,21+,22+,23+,24-/m1/s1
InChIKey
YVYJVBAUVGMWLF-JRNNXUHZSA-N
Compound name
[2-[(1S,2S,8S,10S,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]octadec-6-en-14-yl]-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.2148 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.22208 198.7
[M+Na]+ 455.20402 206.5
[M-H]- 431.20752 203.0
[M+NH4]+ 450.24862 213.8
[M+K]+ 471.17796 204.9
[M+H-H2O]+ 415.21206 196.3
[M+HCOO]- 477.21300 200.8
[M+CH3COO]- 491.22865 228.9
[M+Na-2H]- 453.18947 200.1
[M]+ 432.21425 203.4
[M]- 432.21535 203.4
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.