CID 20056019

[(2s,3s,5s,6s,8s,9s,10r,13r,14s,17r)-17-[(e,2r)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate

Structural Information

Molecular Formula
C28H48O12S3
SMILES
C[C@H](/C=C/C(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C
InChI
InChI=1S/C28H48O12S3/c1-16(2)17(3)7-8-18(4)20-9-10-21-19-13-24(38-41(29,30)31)23-14-25(39-42(32,33)34)26(40-43(35,36)37)15-28(23,6)22(19)11-12-27(20,21)5/h7-8,16-26H,9-15H2,1-6H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)/b8-7+/t17?,18-,19+,20-,21+,22+,23-,24+,25+,26+,27-,28-/m1/s1
InChIKey
XVGKZICNJDERSU-UBFGMIEWSA-N
Compound name
[(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.2308 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.23808 232.9
[M+Na]+ 695.22002 227.2
[M-H]- 671.22352 225.3
[M+NH4]+ 690.26462 237.3
[M+K]+ 711.19396 227.6
[M+H-H2O]+ 655.22806 234.6
[M+HCOO]- 717.22900 215.8
[M+CH3COO]- 731.24465 258.6
[M+Na-2H]- 693.20547 244.3
[M]+ 672.23025 237.5
[M]- 672.23135 237.5
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.