CID 5481592

5-bromo-6-methoxy-5,6-dihydro-3'-azidothymidine-5'-(o-phenyl)methoxyphenyl alaninyl phosphate)

Structural Information

Molecular Formula
C27H32BrN6O9P
SMILES
CC1(C(N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](CC3=CC=CC=C3)C(=O)OC)OC4=CC=CC=C4)N=[N+]=[N-])OC)Br
InChI
InChI=1S/C27H32BrN6O9P/c1-27(28)24(36)30-26(37)34(25(27)40-3)22-15-19(31-33-29)21(42-22)16-41-44(38,43-18-12-8-5-9-13-18)32-20(23(35)39-2)14-17-10-6-4-7-11-17/h4-13,19-22,25H,14-16H2,1-3H3,(H,32,38)(H,30,36,37)/t19-,20-,21+,22+,25?,27?,44?/m0/s1
InChIKey
FMSXLMGXBNFGQN-NCCXAVHBSA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-bromo-6-methoxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

694.1152 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.12248 243.2
[M+Na]+ 717.10442 242.2
[M-H]- 693.10792 254.0
[M+NH4]+ 712.14902 243.3
[M+K]+ 733.07836 231.3
[M+H-H2O]+ 677.11246 238.6
[M+HCOO]- 739.11340 261.4
[M+CH3COO]- 753.12905 267.3
[M+Na-2H]- 715.08987 246.5
[M]+ 694.11465 260.3
[M]- 694.11575 260.3
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.