CID 42640653

Ptilosteroid a

Structural Information

Molecular Formula
C21H34O8S
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H]([C@@H]([C@@H]2C=C)O)O)CC[C@@H]4[C@@]3(C[C@@H]([C@@H]([C@@H]4O)O)OS(=O)(=O)O)C
InChI
InChI=1S/C21H34O8S/c1-4-11-16(22)19(25)15-10-5-6-13-17(23)18(24)14(29-30(26,27)28)9-21(13,3)12(10)7-8-20(11,15)2/h4,10-19,22-25H,1,5-9H2,2-3H3,(H,26,27,28)/t10-,11+,12+,13+,14+,15-,16-,17-,18+,19+,20-,21-/m1/s1
InChIKey
QRMSSNGYWMVNBN-CNBQIQBMSA-N
Compound name
[(2S,3R,4R,5R,8R,9S,10R,13R,14S,15S,16R,17R)-17-ethenyl-3,4,15,16-tetrahydroxy-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

2
References

0
Patents

446.19745 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.20473 198.2
[M+Na]+ 469.18667 201.9
[M-H]- 445.19017 194.9
[M+NH4]+ 464.23127 213.2
[M+K]+ 485.16061 197.8
[M+H-H2O]+ 429.19471 197.3
[M+HCOO]- 491.19565 194.1
[M+CH3COO]- 505.21130 222.0
[M+Na-2H]- 467.17212 199.0
[M]+ 446.19690 196.0
[M]- 446.19800 196.0
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.