CID 171120305

Gracilosulfate e

Structural Information

Molecular Formula
C28H46O8S
SMILES
C[C@H](C[C@H](C(=C)C(C)C)O)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H]([C@@H]5O)OS(=O)(=O)O)C)O4)C)O
InChI
InChI=1S/C28H46O8S/c1-14(2)16(4)20(29)11-15(3)19-13-21(30)24-17-12-23-28(35-23)25(31)22(36-37(32,33)34)8-10-27(28,6)18(17)7-9-26(19,24)5/h14-15,17-25,29-31H,4,7-13H2,1-3,5-6H3,(H,32,33,34)/t15-,17-,18+,19-,20-,21-,22+,23-,24-,25+,26-,27-,28+/m1/s1
InChIKey
QVNUGLCWTMLSGH-ZUHDTBAESA-N
Compound name
[(1S,2R,5S,6S,7R,9R,11R,12S,13R,15R,16R)-6,13-dihydroxy-15-[(2R,4R)-4-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.2913 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.29858 211.3
[M+Na]+ 565.28052 212.2
[M-H]- 541.28402 209.8
[M+NH4]+ 560.32512 218.8
[M+K]+ 581.25446 211.8
[M+H-H2O]+ 525.28856 212.5
[M+HCOO]- 587.28950 200.5
[M+CH3COO]- 601.30515 245.2
[M+Na-2H]- 563.26597 211.3
[M]+ 542.29075 215.7
[M]- 542.29185 215.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.