CID 11721639

Chembl379337

Structural Information

Molecular Formula
C29H39N3O11SSi
SMILES
CC1=CN(C(=O)N(C1=O)C)[C@H]2[C@@H]([C@]3([C@H](O2)COCC4=CC=CC=C4)C(=CS(=O)(=O)O3)NC(=O)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C29H39N3O11SSi/c1-18-14-32(27(36)31(5)24(18)34)25-22(42-45(7,8)28(2,3)4)29(21(41-25)16-40-15-19-12-10-9-11-13-19)20(17-44(37,38)43-29)30-23(33)26(35)39-6/h9-14,17,21-22,25H,15-16H2,1-8H3,(H,30,33)/t21-,22+,25-,29-/m1/s1
InChIKey
IBGNZFRSKQGACX-XUWZGWRCSA-N
Compound name
methyl 2-[[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-6-(phenylmethoxymethyl)-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-4-yl]amino]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

665.20746 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.21474 241.9
[M+Na]+ 688.19668 247.2
[M-H]- 664.20018 253.2
[M+NH4]+ 683.24128 245.1
[M+K]+ 704.17062 250.5
[M+H-H2O]+ 648.20472 237.6
[M+HCOO]- 710.20566 250.4
[M+CH3COO]- 724.22131 266.2
[M+Na-2H]- 686.18213 243.8
[M]+ 665.20691 256.3
[M]- 665.20801 256.3
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.