CID 86576056

[(2s,3s,6s,10r,13r)-10,13-dimethyl-2,3-disulfooxy-17-[(1r)-1,4,5,5-tetramethylhexyl]-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
C30H54O12S3
SMILES
C[C@H](CCC(C)C(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/C30H54O12S3/c1-18(8-9-19(2)28(3,4)5)22-10-11-23-21-14-20(17-40-43(31,32)33)25-15-26(41-44(34,35)36)27(42-45(37,38)39)16-30(25,7)24(21)12-13-29(22,23)6/h18-27H,8-17H2,1-7H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/t18-,19?,20-,21?,22?,23?,24?,25?,26+,27+,29-,30-/m1/s1
InChIKey
UIIDTGKHNRFJGA-GRVDENGCSA-N
Compound name
[(2S,3S,6S,10R,13R)-10,13-dimethyl-2,3-disulfooxy-17-[(2R)-5,6,6-trimethylheptan-2-yl]-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

702.2778 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.28508 240.3
[M+Na]+ 725.26702 233.8
[M-H]- 701.27052 232.3
[M+NH4]+ 720.31162 243.7
[M+K]+ 741.24096 234.9
[M+H-H2O]+ 685.27506 242.0
[M+HCOO]- 747.27600 222.4
[M+CH3COO]- 761.29165 263.7
[M+Na-2H]- 723.25247 254.3
[M]+ 702.27725 246.1
[M]- 702.27835 246.1
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.