CID 477082

5-bromo-6-methoxy-5,6-dihydro-3'-azidothymidine-5'-(p-nitrophenyl)methoxytryptophanyl phosphate)

Structural Information

Molecular Formula
C29H32BrN8O11P
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=C(C=C5)[N+](=O)[O-])N=[N+]=[N-])OC)Br
InChI
InChI=1S/C29H32BrN8O11P/c1-29(30)26(40)33-28(41)37(27(29)46-3)24-13-21(34-36-31)23(48-24)15-47-50(44,49-18-10-8-17(9-11-18)38(42)43)35-22(25(39)45-2)12-16-14-32-20-7-5-4-6-19(16)20/h4-11,14,21-24,27,32H,12-13,15H2,1-3H3,(H,35,44)(H,33,40,41)/t21-,22-,23+,24+,27?,29?,50?/m0/s1
InChIKey
ZFYWOILPXPLUGS-JTBKGBHFSA-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-nitrophenoxy)phosphoryl]amino]-3-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

778.11115 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.11843 241.9
[M+Na]+ 801.10037 246.9
[M-H]- 777.10387 243.6
[M+NH4]+ 796.14497 246.4
[M+K]+ 817.07431 244.8
[M+H-H2O]+ 761.10841 229.6
[M+HCOO]- 823.10935 247.8
[M+CH3COO]- 837.12500 271.2
[M+Na-2H]- 799.08582 269.5
[M]+ 778.11060 279.5
[M]- 778.11170 279.5
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.