CID 20056027

[(2s,3s,5s,6s,8r,9s,10r,13r,14s,15s,17r)-15-hydroxy-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] hydrogen sulfate

Structural Information

Molecular Formula
C29H52O13S3
SMILES
C[C@H](CCC(C)C(C)(C)C)[C@H]1C[C@@H]([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)O
InChI
InChI=1S/C29H52O13S3/c1-16(8-9-17(2)27(3,4)5)20-13-22(30)26-18-12-23(40-43(31,32)33)21-14-24(41-44(34,35)36)25(42-45(37,38)39)15-29(21,7)19(18)10-11-28(20,26)6/h16-26,30H,8-15H2,1-7H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/t16-,17?,18-,19+,20-,21-,22+,23+,24+,25+,26-,28-,29-/m1/s1
InChIKey
KLKUVWUOOYCGDW-SKZMTPNBSA-N
Compound name
[(2S,3S,5S,6S,8R,9S,10R,13R,14S,15S,17R)-15-hydroxy-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] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.257 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.26428 236.1
[M+Na]+ 727.24622 229.3
[M-H]- 703.24972 226.9
[M+NH4]+ 722.29082 238.6
[M+K]+ 743.22016 231.2
[M+H-H2O]+ 687.25426 238.6
[M+HCOO]- 749.25520 217.2
[M+CH3COO]- 763.27085 263.3
[M+Na-2H]- 725.23167 231.9
[M]+ 704.25645 228.6
[M]- 704.25755 228.6
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.