CID 16681436

Eurysterol a sulfonic acid

Structural Information

Molecular Formula
C27H46O7S
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]24C[C@H]([C@@]5([C@@]3(CC[C@@H](C5)OS(=O)(=O)O)CO4)O)O)C
InChI
InChI=1S/C27H46O7S/c1-17(2)6-5-7-18(3)20-8-9-21-24(20,4)12-11-22-25-13-10-19(34-35(30,31)32)14-27(25,29)23(28)15-26(21,22)33-16-25/h17-23,28-29H,5-16H2,1-4H3,(H,30,31,32)/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27+/m1/s1
InChIKey
MWTQCWZOXMULHF-QZSJCTLHSA-N
Compound name
[(1R,2R,5R,6R,9R,10R,12R,13R,15S)-12,13-dihydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.29645 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.30373 217.6
[M+Na]+ 537.28567 218.2
[M-H]- 513.28917 217.6
[M+NH4]+ 532.33027 234.9
[M+K]+ 553.25961 216.3
[M+H-H2O]+ 497.29371 216.4
[M+HCOO]- 559.29465 211.9
[M+CH3COO]- 573.31030 235.9
[M+Na-2H]- 535.27112 218.3
[M]+ 514.29590 218.1
[M]- 514.29700 218.1
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.