CID 478206

3'-azido-2',3'-didehydro-5'-o-methylamino-l-tryptophanyl thymidine

Structural Information

Molecular Formula
C23H26N8O6
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)NC)N=[N+]=[N-]
InChI
InChI=1S/C23H26N8O6/c1-12-10-31(22(34)28-20(12)32)19-8-16(29-30-24)18(37-19)11-36-23(35)27-17(21(33)25-2)7-13-9-26-15-6-4-3-5-14(13)15/h3-6,9-10,16-19,26H,7-8,11H2,1-2H3,(H,25,33)(H,27,35)(H,28,32,34)/t16-,17-,18+,19+/m0/s1
InChIKey
CIPBHPGGLOGKLR-INDMIFKZSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

510.19754 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.20482 214.3
[M+Na]+ 533.18676 216.3
[M-H]- 509.19026 223.1
[M+NH4]+ 528.23136 217.0
[M+K]+ 549.16070 208.7
[M+H-H2O]+ 493.19480 207.7
[M+HCOO]- 555.19574 235.7
[M+CH3COO]- 569.21139 244.0
[M+Na-2H]- 531.17221 218.3
[M]+ 510.19699 212.9
[M]- 510.19809 212.9
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.