PubChemLite - Nsc664210 (C27H37N5O6)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCCCCCCCOC3=CC=CC=C3)N=[N+]=[N-]

InChI

InChI=1S/C27H37N5O6/c1-20-18-32(27(35)29-26(20)34)24-17-22(30-31-28)23(38-24)19-37-25(33)15-11-6-4-2-3-5-7-12-16-36-21-13-9-8-10-14-21/h8-10,13-14,18,22-24H,2-7,11-12,15-17,19H2,1H3,(H,29,34,35)/t22-,23+,24+/m0/s1

InChIKey

RVPAYMSQOBJZIV-RBZQAINGSA-N

Compound name

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

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]+	528.28168	231.4
[M+Na]+	550.26362	232.2
[M-H]-	526.26712	239.0
[M+NH4]+	545.30822	233.3
[M+K]+	566.23756	223.3
[M+H-H2O]+	510.27166	222.8
[M+HCOO]-	572.27260	252.2
[M+CH3COO]-	586.28825	246.4
[M+Na-2H]-	548.24907	232.1
[M]+	527.27385	234.4
[M]-	527.27495	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.28168

231.4

[M+Na]+

550.26362

232.2

[M-H]-

526.26712

239.0

[M+NH4]+

545.30822

233.3

[M+K]+

566.23756

223.3

[M+H-H2O]+

510.27166

222.8

[M+HCOO]-

572.27260

252.2

[M+CH3COO]-

586.28825

246.4

[M+Na-2H]-

548.24907

232.1

[M]+

527.27385

234.4

[M]-

527.27495

234.4

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

Nsc664210

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe