CID 477079

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

Structural Information

Molecular Formula
C23H29Br2N6O9P
SMILES
CC1(C(N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N3CCC[C@H]3C(=O)OC)OC4=CC=C(C=C4)Br)N=[N+]=[N-])OC)Br
InChI
InChI=1S/C23H29Br2N6O9P/c1-23(25)20(33)27-22(34)31(21(23)37-3)18-11-15(28-29-26)17(39-18)12-38-41(35,40-14-8-6-13(24)7-9-14)30-10-4-5-16(30)19(32)36-2/h6-9,15-18,21H,4-5,10-12H2,1-3H3,(H,27,33,34)/t15-,16-,17+,18+,21?,23?,41?/m0/s1
InChIKey
HLZVFKWCRRSHKI-LKQJJYOQSA-N
Compound name
methyl (2S)-1-[[(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]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

722.01 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.01728 233.4
[M+Na]+ 744.99922 234.7
[M-H]- 721.00272 243.5
[M+NH4]+ 740.04382 237.2
[M+K]+ 760.97316 220.4
[M+H-H2O]+ 705.00726 239.1
[M+HCOO]- 767.00820 245.1
[M+CH3COO]- 781.02385 259.8
[M+Na-2H]- 742.98467 233.5
[M]+ 722.00945 265.4
[M]- 722.01055 265.4
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.