CID 162671247

Chembl4792770

Structural Information

Molecular Formula
C27H46O7S
SMILES
C[C@@H](C/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]2([C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C)COS(=O)(=O)O
InChI
InChI=1S/C27H46O7S/c1-17(16-34-35(31,32)33)6-5-7-18(2)21-8-9-22-26(21,4)13-11-23-25(3)12-10-20(28)14-19(25)15-24(29)27(22,23)30/h5,7,17-24,28-30H,6,8-16H2,1-4H3,(H,31,32,33)/b7-5+/t17-,18+,19+,20+,21+,22+,23+,24+,25-,26+,27+/m0/s1
InChIKey
FXEHCLUAZFWHLM-QEOZPHLQSA-N
Compound name
[(E,2S,6R)-2-methyl-6-[(3R,5R,7R,8S,9R,10S,13R,14R,17R)-3,7,8-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.29645 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.30373 219.6
[M+Na]+ 537.28567 219.5
[M-H]- 513.28917 215.5
[M+NH4]+ 532.33027 233.6
[M+K]+ 553.25961 215.6
[M+H-H2O]+ 497.29371 217.9
[M+HCOO]- 559.29465 212.9
[M+CH3COO]- 573.31030 235.0
[M+Na-2H]- 535.27112 218.7
[M]+ 514.29590 217.4
[M]- 514.29700 217.4
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.