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 158.8
[M+Na]+ 615.05697 159.2
[M-H]- 591.06047 158.3
[M+NH4]+ 610.10157 159.1
[M+K]+ 631.03091 159.0
[M+H-H2O]+ 575.06501 157.4
[M+HCOO]- 637.06595 157.1
[M+CH3COO]- 651.08160 156.8
[M+Na-2H]- 613.04242 155.1
[M]+ 592.06720 158.4
[M]- 592.06830 158.4
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.