CID 10348440

Tan-1496 e

Structural Information

Molecular Formula
C22H28N2O9S4
SMILES
C[C@@H]1C(C(=O)[C@@]2(O1)C[C@@H]3[C@]([C@@H]2OC(=O)C)(C[C@]45N3C(=O)[C@](N(C4=O)C)(SSSS5)CO)OC(=O)C)(C)C
InChI
InChI=1S/C22H28N2O9S4/c1-10-18(4,5)14(28)19(32-10)7-13-20(33-12(3)27,15(19)31-11(2)26)8-21-16(29)23(6)22(9-25,17(30)24(13)21)35-37-36-34-21/h10,13,15,25H,7-9H2,1-6H3/t10-,13-,15-,19+,20+,21-,22-/m1/s1
InChIKey
FPOCEOORHZHPFG-FWVPEBJBSA-N
Compound name
[(1R,3S,4S,5R,5'R,7R,10R)-3-acetyloxy-10-(hydroxymethyl)-4',4',5',16-tetramethyl-3',9,15-trioxospiro[11,12,13,14-tetrathia-8,16-diazatetracyclo[8.4.2.01,8.03,7]hexadecane-5,2'-oxolane]-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

592.06775 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.07503 188.8
[M+Na]+ 615.05697 188.6
[M+NH4]+ 610.10157 188.6
[M+K]+ 631.03091 187.4
[M-H]- 591.06047 188.5
[M+Na-2H]- 613.04242 187.3
[M]+ 592.06720 188.7
[M]- 592.06830 188.7
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.