CID 3002864

(s)-2-[[3-azido-5-(5-methyl-2,4-dioxo-tetrahydro-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethoxy]-(2-cyano-ethoxy)-phosphorylamino]-3-phenyl-propionic acid methyl ester

Structural Information

Molecular Formula
C23H30N7O8P
SMILES
CC1CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](CC3=CC=CC=C3)C(=O)OC)OCCC#N)N=[N+]=[N-]
InChI
InChI=1S/C23H30N7O8P/c1-15-13-30(23(33)26-21(15)31)20-12-17(27-29-25)19(38-20)14-37-39(34,36-10-6-9-24)28-18(22(32)35-2)11-16-7-4-3-5-8-16/h3-5,7-8,15,17-20H,6,10-14H2,1-2H3,(H,28,34)(H,26,31,33)/t15?,17-,18-,19+,20+,39?/m0/s1
InChIKey
QVRSXCHVZDMIAQ-QUXKMXNSSA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-(2-cyanoethoxy)phosphoryl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

563.18933 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.19661 218.8
[M+Na]+ 586.17855 217.9
[M-H]- 562.18205 222.4
[M+NH4]+ 581.22315 217.8
[M+K]+ 602.15249 213.0
[M+H-H2O]+ 546.18659 202.9
[M+HCOO]- 608.18753 236.3
[M+CH3COO]- 622.20318 258.1
[M+Na-2H]- 584.16400 219.5
[M]+ 563.18878 211.2
[M]- 563.18988 211.2
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.