CID 162670020

Chembl4788704

Structural Information

Molecular Formula
C28H48O7S
SMILES
C[C@H](/C=C/C(C)C(C)COS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]2([C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C28H48O7S/c1-17(19(3)16-35-36(32,33)34)6-7-18(2)22-8-9-23-27(22,5)13-11-24-26(4)12-10-21(29)14-20(26)15-25(30)28(23,24)31/h6-7,17-25,29-31H,8-16H2,1-5H3,(H,32,33,34)/b7-6+/t17?,18-,19?,20-,21-,22-,23-,24-,25-,26+,27-,28-/m1/s1
InChIKey
WBNUFLZYIPASAS-YGXGWDJCSA-N
Compound name
[(E,6R)-2,3-dimethyl-6-[(3R,5R,7R,8S,9R,10S,13R,14R,17R)-3,7,8-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

528.3121 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.31938 222.4
[M+Na]+ 551.30132 221.5
[M-H]- 527.30482 218.0
[M+NH4]+ 546.34592 235.8
[M+K]+ 567.27526 218.3
[M+H-H2O]+ 511.30936 221.2
[M+HCOO]- 573.31030 214.3
[M+CH3COO]- 587.32595 238.7
[M+Na-2H]- 549.28677 220.4
[M]+ 528.31155 220.0
[M]- 528.31265 220.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.