CID 16681438

Eurysterol b sulfonic acid

Structural Information

Molecular Formula
C27H44O7S
SMILES
C[C@H](/C=C/CC(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/C27H44O7S/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/h5,7,17-23,28-29H,6,8-16H2,1-4H3,(H,30,31,32)/b7-5+/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27+/m1/s1
InChIKey
QPVBWEUWNJWRLD-XPVUCKRVSA-N
Compound name
[(1R,2R,5R,6R,9R,10R,12R,13R,15S)-12,13-dihydroxy-5-methyl-6-[(E,2R)-6-methylhept-3-en-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

512.28076 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.288036 217.3
[M+Na]+ 535.269978 218.2
[M-H]- 511.273484 217.3
[M+NH4]+ 530.314583 234.6
[M+K]+ 551.243918 215.8
[M+H-H2O]+ 495.278020 216.1
[M+HCOO]- 557.278961 211.8
[M+CH3COO]- 571.294611 234.8
[M+Na-2H]- 533.255426 218.0
[M]+ 512.28021142 217.1
[M]- 512.28130858 217.1
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.