CID 5481594

5-bromo-6-methoxy-5,6-dihydro-3'-azidothymidine-5'-(p-bromophenyl)methoxyphenyl alaninyl phosphate)

Structural Information

Molecular Formula
C27H31Br2N6O9P
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=C(C=C4)Br)N=[N+]=[N-])OC)Br
InChI
InChI=1S/C27H31Br2N6O9P/c1-27(29)24(37)31-26(38)35(25(27)41-3)22-14-19(32-34-30)21(43-22)15-42-45(39,44-18-11-9-17(28)10-12-18)33-20(23(36)40-2)13-16-7-5-4-6-8-16/h4-12,19-22,25H,13-15H2,1-3H3,(H,33,39)(H,31,37,38)/t19-,20-,21+,22+,25?,27?,45?/m0/s1
InChIKey
CNLVXWDGGBOSTK-VNACVPRYSA-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-(4-bromophenoxy)phosphoryl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

772.0257 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.03298 244.6
[M+Na]+ 795.01492 243.5
[M-H]- 771.01842 254.3
[M+NH4]+ 790.05952 245.2
[M+K]+ 810.98886 229.0
[M+H-H2O]+ 755.02296 247.4
[M+HCOO]- 817.02390 256.9
[M+CH3COO]- 831.03955 269.4
[M+Na-2H]- 793.00037 245.5
[M]+ 772.02515 277.0
[M]- 772.02625 277.0
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.