CID 489910

[(5ar,6s,7s,8r,9ar)-6,7-diacetoxy-2,4-dioxo-1,5a,6,7,8,9a-hexahydropyrano[[?]:[?]][1,4]oxathiino[[?]]pyrimidin-8-yl]methyl acetate

Structural Information

Molecular Formula
C16H18N2O10S
SMILES
CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@@H]2[C@H](O1)OC3=C(S2)C(=O)NC(=O)N3)OC(=O)C)OC(=O)C
InChI
InChI=1S/C16H18N2O10S/c1-5(19)24-4-8-9(25-6(2)20)10(26-7(3)21)11-15(27-8)28-14-12(29-11)13(22)17-16(23)18-14/h8-11,15H,4H2,1-3H3,(H2,17,18,22,23)/t8-,9+,10+,11-,15-/m1/s1
InChIKey
DDLXSJYICDMMTO-YXEDBDRNSA-N
Compound name
[(1R,10R,11S,12S,13R)-11,12-diacetyloxy-5,7-dioxo-2,14-dioxa-9-thia-4,6-diazatricyclo[8.4.0.03,8]tetradec-3(8)-en-13-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.0682 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.07548 188.1
[M+Na]+ 453.05742 193.7
[M-H]- 429.06092 188.7
[M+NH4]+ 448.10202 193.1
[M+K]+ 469.03136 194.4
[M+H-H2O]+ 413.06546 180.9
[M+HCOO]- 475.06640 191.4
[M+CH3COO]- 489.08205 222.4
[M+Na-2H]- 451.04287 188.6
[M]+ 430.06765 194.6
[M]- 430.06875 194.6
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.