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]+ 513.28804 217.3
[M+Na]+ 535.26998 218.2
[M-H]- 511.27348 217.3
[M+NH4]+ 530.31458 234.6
[M+K]+ 551.24392 215.8
[M+H-H2O]+ 495.27802 216.1
[M+HCOO]- 557.27896 211.8
[M+CH3COO]- 571.29461 234.8
[M+Na-2H]- 533.25543 218.0
[M]+ 512.28021 217.1
[M]- 512.28131 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.