CID 5480665

Cf-867

Structural Information

Molecular Formula
C22H28N3O8PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](CCSC)C(=O)OC)OC3=CC=CC=C3
InChI
InChI=1S/C22H28N3O8PS/c1-15-13-25(22(28)23-20(15)26)19-10-9-17(32-19)14-31-34(29,33-16-7-5-4-6-8-16)24-18(11-12-35-3)21(27)30-2/h4-10,13,17-19H,11-12,14H2,1-3H3,(H,24,29)(H,23,26,28)/t17-,18-,19+,34?/m0/s1
InChIKey
QKVMGILNMXGDPF-LJESXOLPSA-N
Compound name
methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

525.1335 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.14078 216.5
[M+Na]+ 548.12272 219.4
[M-H]- 524.12622 221.8
[M+NH4]+ 543.16732 219.1
[M+K]+ 564.09666 218.3
[M+H-H2O]+ 508.13076 204.4
[M+HCOO]- 570.13170 233.9
[M+CH3COO]- 584.14735 241.2
[M+Na-2H]- 546.10817 212.9
[M]+ 525.13295 224.4
[M]- 525.13405 224.4
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.