CID 3087521

114967-84-9

Structural Information

Molecular Formula
C23H37NO9S4
SMILES
C[C@]12CC[C@@H](C[C@@H]1CCC3C2CC[C@]4([C@H]3CC[C@@H]4NC(=O)CSS(=O)(=O)O)C)OC(=O)COS(=O)(=S)O
InChI
InChI=1S/C23H37NO9S4/c1-22-9-7-15(33-21(26)12-32-37(30,31)34)11-14(22)3-4-16-17-5-6-19(23(17,2)10-8-18(16)22)24-20(25)13-35-36(27,28)29/h14-19H,3-13H2,1-2H3,(H,24,25)(H,27,28,29)(H,30,31,34)/t14-,15-,16?,17-,18?,19-,22-,23-/m0/s1
InChIKey
WLFVVIVZSNVRTJ-LLUFUOLCSA-N
Compound name
(3S,5S,10S,13S,14S,17S)-3-(2-hydroxysulfonothioyloxyacetyl)oxy-10,13-dimethyl-17-[(2-sulfosulfanylacetyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.13513 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.14241 221.5
[M+Na]+ 622.12435 217.4
[M-H]- 598.12785 213.8
[M+NH4]+ 617.16895 228.6
[M+K]+ 638.09829 213.1
[M+H-H2O]+ 582.13239 221.6
[M+HCOO]- 644.13333 205.1
[M+CH3COO]- 658.14898 245.1
[M+Na-2H]- 620.10980 234.4
[M]+ 599.13458 220.5
[M]- 599.13568 220.5
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.