CID 10392253

[(1r,3r,4r)-6-amino-1-(cyclohexylmethyl)-3-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-8,8-dioxo-2,9-dioxa-8$l^{6}-thiaspiro[4.4]non-6-en-4-yl] benzoate

Structural Information

Molecular Formula
C25H29N3O8S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H](C3([C@H](O2)CC4CCCCC4)C(=CS(=O)(=O)O3)N)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C25H29N3O8S/c1-15-13-28(24(31)27-21(15)29)22-20(35-23(30)17-10-6-3-7-11-17)25(18(26)14-37(32,33)36-25)19(34-22)12-16-8-4-2-5-9-16/h3,6-7,10-11,13-14,16,19-20,22H,2,4-5,8-9,12,26H2,1H3,(H,27,29,31)/t19-,20+,22-,25?/m1/s1
InChIKey
WLJSQJRGBWOGJH-HBXKPKIUSA-N
Compound name
[(6R,8R,9R)-4-amino-6-(cyclohexylmethyl)-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-9-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

531.16754 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.17482 218.3
[M+Na]+ 554.15676 225.0
[M-H]- 530.16026 230.7
[M+NH4]+ 549.20136 225.0
[M+K]+ 570.13070 223.3
[M+H-H2O]+ 514.16480 211.6
[M+HCOO]- 576.16574 227.2
[M+CH3COO]- 590.18139 225.7
[M+Na-2H]- 552.14221 214.9
[M]+ 531.16699 220.2
[M]- 531.16809 220.2
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.