PubChemLite - Nsc657732 (C21H32N8O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H32N8O5/c1-15-13-29(21(32)25-20(15)31)18-12-16(26-28-23)17(34-18)14-33-19(30)10-8-6-4-2-3-5-7-9-11-24-27-22/h13,16-18H,2-12,14H2,1H3,(H,25,31,32)/t16-,17+,18+/m0/s1

InChIKey

VNVOIIOPJWKTTC-RCCFBDPRSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 11-azidoundecanoate

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]+	477.25685	217.9
[M+Na]+	499.23879	218.6
[M-H]-	475.24229	225.1
[M+NH4]+	494.28339	267.6
[M+K]+	515.21273	206.1
[M+H-H2O]+	459.24683	214.1
[M+HCOO]-	521.24777	287.5
[M+CH3COO]-	535.26342	239.7
[M+Na-2H]-	497.22424	224.3
[M]+	476.24902	216.9
[M]-	476.25012	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.25685

217.9

[M+Na]+

499.23879

218.6

[M-H]-

475.24229

225.1

[M+NH4]+

494.28339

267.6

[M+K]+

515.21273

206.1

[M+H-H2O]+

459.24683

214.1

[M+HCOO]-

521.24777

287.5

[M+CH3COO]-

535.26342

239.7

[M+Na-2H]-

497.22424

224.3

[M]+

476.24902

216.9

[M]-

476.25012

216.9

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

Nsc657732

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe