PubChemLite - 5-bromo-6-methoxy-5,6-dihydro-3'-azidothymidine-5'-(o-phenyl)methoxyprolinyl phosphate)) (C23H30BrN6O9P)

Structural Information

Molecular Formula

SMILES

CC1(C(N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N3CCC[C@H]3C(=O)OC)OC4=CC=CC=C4)N=[N+]=[N-])OC)Br

InChI

InChI=1S/C23H30BrN6O9P/c1-23(24)20(32)26-22(33)30(21(23)36-3)18-12-15(27-28-25)17(38-18)13-37-40(34,39-14-8-5-4-6-9-14)29-11-7-10-16(29)19(31)35-2/h4-6,8-9,15-18,21H,7,10-13H2,1-3H3,(H,26,32,33)/t15-,16-,17+,18+,21?,23?,40?/m0/s1

InChIKey

GOPPYNDEEGBUOA-YMZXRBDSSA-N

Compound name

methyl (2S)-1-[[(2S,3S,5R)-3-azido-5-(5-bromo-6-methoxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]pyrrolidine-2-carboxylate

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]+	645.10683	231.3
[M+Na]+	667.08877	232.5
[M-H]-	643.09227	242.2
[M+NH4]+	662.13337	234.9
[M+K]+	683.06271	221.7
[M+H-H2O]+	627.09681	229.5
[M+HCOO]-	689.09775	248.2
[M+CH3COO]-	703.11340	255.2
[M+Na-2H]-	665.07422	233.0
[M]+	644.09900	247.7
[M]-	644.10010	247.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.10683

231.3

[M+Na]+

667.08877

232.5

[M-H]-

643.09227

242.2

[M+NH4]+

662.13337

234.9

[M+K]+

683.06271

221.7

[M+H-H2O]+

627.09681

229.5

[M+HCOO]-

689.09775

248.2

[M+CH3COO]-

703.11340

255.2

[M+Na-2H]-

665.07422

233.0

[M]+

644.09900

247.7

[M]-

644.10010

247.7

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

5-bromo-6-methoxy-5,6-dihydro-3'-azidothymidine-5'-(o-phenyl)methoxyprolinyl phosphate))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe