CID 477077

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

Structural Information

Molecular Formula
C29H33BrN7O9P
SMILES
CC1(C(N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)OC)OC5=CC=CC=C5)N=[N+]=[N-])OC)Br
InChI
InChI=1S/C29H33BrN7O9P/c1-29(30)26(39)33-28(40)37(27(29)43-3)24-14-21(34-36-31)23(45-24)16-44-47(41,46-18-9-5-4-6-10-18)35-22(25(38)42-2)13-17-15-32-20-12-8-7-11-19(17)20/h4-12,15,21-24,27,32H,13-14,16H2,1-3H3,(H,35,41)(H,33,39,40)/t21-,22-,23+,24+,27?,29?,47?/m0/s1
InChIKey
CZTRPUSJLLKXBD-ZYCWCVPJSA-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-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

733.1261 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.13338 241.5
[M+Na]+ 756.11532 247.1
[M-H]- 732.11882 240.8
[M+NH4]+ 751.15992 244.6
[M+K]+ 772.08926 243.7
[M+H-H2O]+ 716.12336 226.7
[M+HCOO]- 778.12430 246.1
[M+CH3COO]- 792.13995 271.6
[M+Na-2H]- 754.10077 259.1
[M]+ 733.12555 266.9
[M]- 733.12665 266.9
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.