CID 9985271

Tan-1496 c

Structural Information

Molecular Formula
C22H28N2O9S3
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)(SSS5)CO)OC(=O)C)(C)C
InChI
InChI=1S/C22H28N2O9S3/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(9-25,35-36-34-21)17(30)24(13)21/h10,13,15,25H,7-9H2,1-6H3/t10-,13-,15-,19+,20+,21-,22-/m1/s1
InChIKey
MGCIFJUWYBXMLR-FWVPEBJBSA-N
Compound name
[(1R,3S,4S,5R,5'R,7R,10R)-3-acetyloxy-10-(hydroxymethyl)-4',4',5',15-tetramethyl-3',9,14-trioxospiro[11,12,13-trithia-8,15-diazatetracyclo[8.3.2.01,8.03,7]pentadecane-5,2'-oxolane]-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.0957 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.10298 215.9
[M+Na]+ 583.08492 220.6
[M-H]- 559.08842 214.1
[M+NH4]+ 578.12952 231.4
[M+K]+ 599.05886 216.2
[M+H-H2O]+ 543.09296 216.7
[M+HCOO]- 605.09390 206.2
[M+CH3COO]- 619.10955 218.3
[M+Na-2H]- 581.07037 222.6
[M]+ 560.09515 223.2
[M]- 560.09625 223.2
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.