CID 488496

3'-fluoro-3'-deoxythymidine, 5'-phosphoric acid, bis-(methyl-phenylalanyl amidate)

Structural Information

Molecular Formula
C30H36FN4O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](CC3=CC=CC=C3)C(=O)OC)N[C@@H](CC4=CC=CC=C4)C(=O)OC)F
InChI
InChI=1S/C30H36FN4O9P/c1-19-17-35(30(39)32-27(19)36)26-16-22(31)25(44-26)18-43-45(40,33-23(28(37)41-2)14-20-10-6-4-7-11-20)34-24(29(38)42-3)15-21-12-8-5-9-13-21/h4-13,17,22-26H,14-16,18H2,1-3H3,(H,32,36,39)(H2,33,34,40)/t22-,23-,24-,25+,26+/m0/s1
InChIKey
FBDPXWLRTPBHGO-QWDLEPIUSA-N
Compound name
methyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.2204 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.22768 243.6
[M+Na]+ 669.20962 241.8
[M-H]- 645.21312 250.0
[M+NH4]+ 664.25422 239.0
[M+K]+ 685.18356 242.6
[M+H-H2O]+ 629.21766 228.4
[M+HCOO]- 691.21860 260.1
[M+CH3COO]- 705.23425 270.0
[M+Na-2H]- 667.19507 237.2
[M]+ 646.21985 246.0
[M]- 646.22095 246.0
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.