CID 5481595

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

Structural Information

Molecular Formula
C24H33Br2N6O9P
SMILES
CC(C)C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C(C(C(=O)NC2=O)(C)Br)OC)N=[N+]=[N-])OC3=CC=C(C=C3)Br
InChI
InChI=1S/C24H33Br2N6O9P/c1-13(2)10-17(20(33)37-4)30-42(36,41-15-8-6-14(25)7-9-15)39-12-18-16(29-31-27)11-19(40-18)32-22(38-5)24(3,26)21(34)28-23(32)35/h6-9,13,16-19,22H,10-12H2,1-5H3,(H,30,36)(H,28,34,35)/t16-,17-,18+,19+,22?,24?,42?/m0/s1
InChIKey
MHLVMQNEZCACPI-XMPCSPRISA-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]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

738.0413 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.04858 237.9
[M+Na]+ 761.03052 237.9
[M-H]- 737.03402 245.6
[M+NH4]+ 756.07512 299.4
[M+K]+ 777.00446 222.6
[M+H-H2O]+ 721.03856 241.6
[M+HCOO]- 783.03950 249.7
[M+CH3COO]- 797.05515 266.2
[M+Na-2H]- 759.01597 238.1
[M]+ 738.04075 271.3
[M]- 738.04185 271.3
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.