PubChemLite - Nsc665963 (C26H35N5O5)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCCCCCCC3=CC=CC=C3)N=[N+]=[N-]

InChI

InChI=1S/C26H35N5O5/c1-19-17-31(26(34)28-25(19)33)23-16-21(29-30-27)22(36-23)18-35-24(32)15-11-6-4-2-3-5-8-12-20-13-9-7-10-14-20/h7,9-10,13-14,17,21-23H,2-6,8,11-12,15-16,18H2,1H3,(H,28,33,34)/t21-,22+,23+/m0/s1

InChIKey

SEGAEUVZMDMIMA-YTFSRNRJSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 10-phenyldecanoate

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]+	498.27110	225.2
[M+Na]+	520.25304	226.9
[M-H]-	496.25654	233.1
[M+NH4]+	515.29764	228.5
[M+K]+	536.22698	217.4
[M+H-H2O]+	480.26108	217.0
[M+HCOO]-	542.26202	246.3
[M+CH3COO]-	556.27767	241.4
[M+Na-2H]-	518.23849	225.9
[M]+	497.26327	226.6
[M]-	497.26437	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.27110

225.2

[M+Na]+

520.25304

226.9

[M-H]-

496.25654

233.1

[M+NH4]+

515.29764

228.5

[M+K]+

536.22698

217.4

[M+H-H2O]+

480.26108

217.0

[M+HCOO]-

542.26202

246.3

[M+CH3COO]-

556.27767

241.4

[M+Na-2H]-

518.23849

225.9

[M]+

497.26327

226.6

[M]-

497.26437

226.6

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

Nsc665963

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe