CID 10029891

Tan-1496 a

Structural Information

Molecular Formula
C22H28N2O9S2
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)(SS5)CO)OC(=O)C)(C)C
InChI
InChI=1S/C22H28N2O9S2/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(9-25,35-34-21)17(30)24(13)21/h10,13,15,25H,7-9H2,1-6H3/t10-,13-,15-,19+,20+,21-,22-/m1/s1
InChIKey
WHJUXIMYCYVBTA-FWVPEBJBSA-N
Compound name
[(1R,3S,4S,5R,5'R,7R,10R)-3-acetyloxy-10-(hydroxymethyl)-4',4',5',14-tetramethyl-3',9,13-trioxospiro[11,12-dithia-8,14-diazatetracyclo[8.2.2.01,8.03,7]tetradecane-5,2'-oxolane]-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

528.1236 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.13088 208.8
[M+Na]+ 551.11282 209.6
[M+NH4]+ 546.15742 219.0
[M+K]+ 567.08676 202.4
[M-H]- 527.11632 202.8
[M+Na-2H]- 549.09827 206.1
[M]+ 528.12305 208.3
[M]- 528.12415 208.3
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.