CID 477081

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

Structural Information

Molecular Formula
C29H32Br2N7O9P
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)Br)N=[N+]=[N-])OC)Br
InChI
InChI=1S/C29H32Br2N7O9P/c1-29(31)26(40)34-28(41)38(27(29)44-3)24-13-21(35-37-32)23(46-24)15-45-48(42,47-18-10-8-17(30)9-11-18)36-22(25(39)43-2)12-16-14-33-20-7-5-4-6-19(16)20/h4-11,14,21-24,27,33H,12-13,15H2,1-3H3,(H,36,42)(H,34,40,41)/t21-,22-,23+,24+,27?,29?,48?/m0/s1
InChIKey
AGCKIKNNYFFZGH-VKSYFUEASA-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-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

811.03656 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.04384 260.1
[M+Na]+ 834.02578 264.7
[M-H]- 810.02928 259.6
[M+NH4]+ 829.07038 262.6
[M+K]+ 849.99972 261.4
[M+H-H2O]+ 794.03382 248.1
[M+HCOO]- 856.03476 263.7
[M+CH3COO]- 870.05041 272.8
[M+Na-2H]- 832.01123 274.6
[M]+ 811.03601 280.1
[M]- 811.03711 280.1
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.