CID 5479474

Chembl1207162

Structural Information

Molecular Formula
C27H46O9S2
SMILES
CC(C)CCC[C@@H](COS(=O)(=O)O)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@H]([C@@H]4O)OS(=O)(=O)O)C)C
InChI
InChI=1S/C27H46O9S2/c1-17(2)6-5-7-18(16-35-37(29,30)31)20-10-11-21-19-8-9-23-25(28)24(36-38(32,33)34)13-15-27(23,4)22(19)12-14-26(20,21)3/h9,17-22,24-25,28H,5-8,10-16H2,1-4H3,(H,29,30,31)(H,32,33,34)/t18-,19?,20+,21?,22?,24+,25+,26+,27+/m0/s1
InChIKey
AHKBCVGVSYHXPH-VKEDULQBSA-N
Compound name
[(3R,4R,10R,13S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

578.2583 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.26558 225.5
[M+Na]+ 601.24752 223.7
[M-H]- 577.25102 221.3
[M+NH4]+ 596.29212 235.1
[M+K]+ 617.22146 222.0
[M+H-H2O]+ 561.25556 224.4
[M+HCOO]- 623.25650 216.1
[M+CH3COO]- 637.27215 245.3
[M+Na-2H]- 599.23297 229.7
[M]+ 578.25775 229.3
[M]- 578.25885 229.3
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.