CID 478204

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

Structural Information

Molecular Formula
C23H25N7O7
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)OC)N=[N+]=[N-]
InChI
InChI=1S/C23H25N7O7/c1-12-10-30(22(33)27-20(12)31)19-8-16(28-29-24)18(37-19)11-36-23(34)26-17(21(32)35-2)7-13-9-25-15-6-4-3-5-14(13)15/h3-6,9-10,16-19,25H,7-8,11H2,1-2H3,(H,26,34)(H,27,31,33)/t16-,17-,18+,19+/m0/s1
InChIKey
YXWIOQXTHBGCGS-INDMIFKZSA-N
Compound name
methyl (2S)-2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonylamino]-3-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

511.18155 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.18883 214.9
[M+Na]+ 534.17077 217.5
[M-H]- 510.17427 223.7
[M+NH4]+ 529.21537 217.8
[M+K]+ 550.14471 210.4
[M+H-H2O]+ 494.17881 208.5
[M+HCOO]- 556.17975 235.4
[M+CH3COO]- 570.19540 241.1
[M+Na-2H]- 532.15622 218.1
[M]+ 511.18100 215.4
[M]- 511.18210 215.4
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.