CID 461145

[(1r,3r,4r)-6-benzamido-1-(benzyloxymethyl)-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
C33H29N3O10S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H](C3([C@H](O2)COCC4=CC=CC=C4)C(=CS(=O)(=O)O3)NC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI
InChI=1S/C33H29N3O10S/c1-21-17-36(32(40)35-28(21)37)30-27(45-31(39)24-15-9-4-10-16-24)33(26(44-30)19-43-18-22-11-5-2-6-12-22)25(20-47(41,42)46-33)34-29(38)23-13-7-3-8-14-23/h2-17,20,26-27,30H,18-19H2,1H3,(H,34,38)(H,35,37,40)/t26-,27+,30-,33?/m1/s1
InChIKey
QCBOZQRFHSVLOY-UQRLQCQPSA-N
Compound name
[(6R,8R,9R)-4-benzamido-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-6-(phenylmethoxymethyl)-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

659.15735 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.16463 245.3
[M+Na]+ 682.14657 250.9
[M-H]- 658.15007 261.5
[M+NH4]+ 677.19117 245.8
[M+K]+ 698.12051 250.9
[M+H-H2O]+ 642.15461 236.1
[M+HCOO]- 704.15555 256.7
[M+CH3COO]- 718.17120 251.3
[M+Na-2H]- 680.13202 243.7
[M]+ 659.15680 252.8
[M]- 659.15790 252.8
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.