PubChemLite - 3'-azido-2',3'-didehydro-5'-o-methoxy-l-phenylalaninyl thymidine (C21H24N6O7)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OC)N=[N+]=[N-]

InChI

InChI=1S/C21H24N6O7/c1-12-10-27(20(30)24-18(12)28)17-9-14(25-26-22)16(34-17)11-33-21(31)23-15(19(29)32-2)8-13-6-4-3-5-7-13/h3-7,10,14-17H,8-9,11H2,1-2H3,(H,23,31)(H,24,28,30)/t14-,15-,16+,17+/m0/s1

InChIKey

HTPPGALRIFVVCQ-MWDXBVQZSA-N

Compound name

methyl (2S)-2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonylamino]-3-phenylpropanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	473.17793	208.5
[M+Na]+	495.15987	210.6
[M-H]-	471.16337	217.7
[M+NH4]+	490.20447	212.1
[M+K]+	511.13381	204.5
[M+H-H2O]+	455.16791	201.3
[M+HCOO]-	517.16885	230.9
[M+CH3COO]-	531.18450	235.9
[M+Na-2H]-	493.14532	211.5
[M]+	472.17010	208.3
[M]-	472.17120	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.17793

208.5

[M+Na]+

495.15987

210.6

[M-H]-

471.16337

217.7

[M+NH4]+

490.20447

212.1

[M+K]+

511.13381

204.5

[M+H-H2O]+

455.16791

201.3

[M+HCOO]-

517.16885

230.9

[M+CH3COO]-

531.18450

235.9

[M+Na-2H]-

493.14532

211.5

[M]+

472.17010

208.3

[M]-

472.17120

208.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe