CID 6483613

L-alanine, n-[[[(2r,4r)-4-(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)-1,3-dioxolan-2-yl]methoxy](4-neopentylphenoxy)phosphinyl]-, methyl ester

Structural Information

Molecular Formula
C24H34N3O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CO[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=CC=C(C=C3)CC(C)(C)C
InChI
InChI=1S/C24H34N3O9P/c1-15-12-27(23(30)25-21(15)28)19-13-33-20(35-19)14-34-37(31,26-16(2)22(29)32-6)36-18-9-7-17(8-10-18)11-24(3,4)5/h7-10,12,16,19-20H,11,13-14H2,1-6H3,(H,26,31)(H,25,28,30)/t16-,19+,20+,37?/m0/s1
InChIKey
RCBCCTRLASTZFD-HKGMRYIHSA-N
Compound name
methyl (2S)-2-[[[4-(2,2-dimethylpropyl)phenoxy]-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

539.20325 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.21053 225.5
[M+Na]+ 562.19247 227.8
[M-H]- 538.19597 231.6
[M+NH4]+ 557.23707 225.8
[M+K]+ 578.16641 229.9
[M+H-H2O]+ 522.20051 213.8
[M+HCOO]- 584.20145 242.4
[M+CH3COO]- 598.21710 248.4
[M+Na-2H]- 560.17792 223.3
[M]+ 539.20270 232.6
[M]- 539.20380 232.6
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.