CID 42640655

Ptilosteroid b

Structural Information

Molecular Formula
C21H34O7S
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2C=C)O)CC[C@@H]4[C@@]3(C[C@@H]([C@@H]([C@@H]4O)O)OS(=O)(=O)O)C
InChI
InChI=1S/C21H34O7S/c1-4-12-16(22)9-15-11-5-6-14-18(23)19(24)17(28-29(25,26)27)10-21(14,3)13(11)7-8-20(12,15)2/h4,11-19,22-24H,1,5-10H2,2-3H3,(H,25,26,27)/t11-,12+,13+,14+,15+,16+,17+,18-,19+,20-,21-/m1/s1
InChIKey
PALXRPIPFWOBFC-QCNKIUQCSA-N
Compound name
[(2S,3R,4R,5R,8R,9S,10R,13S,14S,16S,17R)-17-ethenyl-3,4,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.2025 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.20978 196.5
[M+Na]+ 453.19172 200.3
[M-H]- 429.19522 194.4
[M+NH4]+ 448.23632 212.8
[M+K]+ 469.16566 195.8
[M+H-H2O]+ 413.19976 194.8
[M+HCOO]- 475.20070 193.9
[M+CH3COO]- 489.21635 219.8
[M+Na-2H]- 451.17717 197.2
[M]+ 430.20195 193.9
[M]- 430.20305 193.9
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

No patent data available for this compound.