CID 86576068

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

Structural Information

Molecular Formula
C29H52O12S3
SMILES
C[C@H](CCCC(C)(C)C)C1CCC2[C@@]1(CCC3C2C[C@@H](C4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)O)OS(=O)(=O)O)C)COS(=O)(=O)O)C
InChI
InChI=1S/C29H52O12S3/c1-18(8-7-12-27(2,3)4)21-9-10-22-20-14-19(17-39-42(30,31)32)24-15-25(40-43(33,34)35)26(41-44(36,37)38)16-29(24,6)23(20)11-13-28(21,22)5/h18-26H,7-17H2,1-6H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)/t18-,19-,20?,21?,22?,23?,24?,25+,26+,28-,29-/m1/s1
InChIKey
FLFDXNQXJAVHSD-BNSQOTGPSA-N
Compound name
[(2S,3S,6S,10R,13R)-17-[(2R)-6,6-dimethylheptan-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]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

688.2621 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.26938 239.7
[M+Na]+ 711.25132 234.0
[M-H]- 687.25482 232.0
[M+NH4]+ 706.29592 243.6
[M+K]+ 727.22526 234.4
[M+H-H2O]+ 671.25936 240.9
[M+HCOO]- 733.26030 223.0
[M+CH3COO]- 747.27595 260.4
[M+Na-2H]- 709.23677 254.2
[M]+ 688.26155 245.5
[M]- 688.26265 245.5
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.