CID 455341

Chembl1205902

Structural Information

Molecular Formula
C27H46O9S2
SMILES
C[C@@H]([C@H]1CCC2[C@@]1(CC=C3C2C[C@@H](C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)OS(=O)(=O)O)C)[C@@H](CCC(C)C)O
InChI
InChI=1S/C27H46O9S2/c1-16(2)6-9-24(28)17(3)20-7-8-21-19-15-25(36-38(32,33)34)23-14-18(35-37(29,30)31)10-12-27(23,5)22(19)11-13-26(20,21)4/h11,16-21,23-25,28H,6-10,12-15H2,1-5H3,(H,29,30,31)(H,32,33,34)/t17-,18-,19?,20+,21?,23?,24+,25-,26+,27+/m0/s1
InChIKey
JLCOHAZROITBAT-WXSOMYNUSA-N
Compound name
[(3S,6S,10S,13S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

578.2583 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.26558 224.1
[M+Na]+ 601.24752 221.8
[M-H]- 577.25102 219.8
[M+NH4]+ 596.29212 233.5
[M+K]+ 617.22146 220.9
[M+H-H2O]+ 561.25556 223.5
[M+HCOO]- 623.25650 213.6
[M+CH3COO]- 637.27215 246.2
[M+Na-2H]- 599.23297 227.7
[M]+ 578.25775 227.4
[M]- 578.25885 227.4
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.