CID 6479815

Chembl1208152

Structural Information

Molecular Formula
C26H44O10S2
SMILES
CC(C)/C=C/[C@@H](COS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H]([C@H]4O)OS(=O)(=O)O)C)O)C
InChI
InChI=1S/C26H44O10S2/c1-15(2)5-6-16(14-35-37(29,30)31)18-9-10-19-17-7-8-20-24(28)22(36-38(32,33)34)11-12-25(20,3)23(17)21(27)13-26(18,19)4/h5-6,15-24,27-28H,7-14H2,1-4H3,(H,29,30,31)(H,32,33,34)/b6-5+/t16-,17-,18+,19-,20+,21-,22+,23+,24-,25-,26+/m0/s1
InChIKey
JGXKQFAUCAZKSE-QFTIQOGSSA-N
Compound name
[(3R,4S,5S,8S,9S,10S,11S,13S,14S,17R)-4,11-dihydroxy-10,13-dimethyl-17-[(E,2R)-5-methyl-1-sulfooxyhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

580.2376 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.24488 221.9
[M+Na]+ 603.22682 219.6
[M-H]- 579.23032 216.1
[M+NH4]+ 598.27142 230.6
[M+K]+ 619.20076 218.0
[M+H-H2O]+ 563.23486 222.1
[M+HCOO]- 625.23580 210.2
[M+CH3COO]- 639.25145 243.9
[M+Na-2H]- 601.21227 226.4
[M]+ 580.23705 223.7
[M]- 580.23815 223.7
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.