CID 171120302

Gracilosulfate b

Structural Information

Molecular Formula
C28H48O8S
SMILES
C[C@H](C[C@H]([C@@H](C)C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([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)O)C
InChI
InChI=1S/C28H48O8S/c1-14(2)16(4)20(29)11-15(3)18-7-8-19-17-12-23-28(35-23)25(31)22(36-37(32,33)34)9-10-27(28,6)24(17)21(30)13-26(18,19)5/h14-25,29-31H,7-13H2,1-6H3,(H,32,33,34)/t15-,16+,17+,18-,19+,20-,21+,22+,23-,24-,25+,26-,27-,28+/m1/s1
InChIKey
VIBNKBPPUBJECE-LFPHYDSPSA-N
Compound name
[(1S,2R,5S,6S,7R,9R,11S,12S,15R,16R,18S)-6,18-dihydroxy-15-[(2R,4R,5S)-4-hydroxy-5,6-dimethylheptan-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

544.307 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.31428 211.8
[M+Na]+ 567.29622 212.4
[M-H]- 543.29972 210.2
[M+NH4]+ 562.34082 219.3
[M+K]+ 583.27016 212.6
[M+H-H2O]+ 527.30426 212.9
[M+HCOO]- 589.30520 200.9
[M+CH3COO]- 603.32085 245.7
[M+Na-2H]- 565.28167 211.8
[M]+ 544.30645 216.8
[M]- 544.30755 216.8
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.