PubChemLite - Palmitoyl ara-c (C25H43N3O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O

InChI

InChI=1S/C25H43N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(30)26-20-16-17-28(25(33)27-20)24-23(32)22(31)19(18-29)34-24/h16-17,19,22-24,29,31-32H,2-15,18H2,1H3,(H,26,27,30,33)/t19-,22-,23+,24-/m1/s1

InChIKey

XEFNBUBDJCJOGM-OUJCMCIWSA-N

Compound name

N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexadecanamide

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]+	482.32248	221.4
[M+Na]+	504.30442	222.5
[M-H]-	480.30792	220.5
[M+NH4]+	499.34902	224.6
[M+K]+	520.27836	218.2
[M+H-H2O]+	464.31246	211.4
[M+HCOO]-	526.31340	233.2
[M+CH3COO]-	540.32905	236.5
[M+Na-2H]-	502.28987	215.2
[M]+	481.31465	225.9
[M]-	481.31575	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.32248

221.4

[M+Na]+

504.30442

222.5

[M-H]-

480.30792

220.5

[M+NH4]+

499.34902

224.6

[M+K]+

520.27836

218.2

[M+H-H2O]+

464.31246

211.4

[M+HCOO]-

526.31340

233.2

[M+CH3COO]-

540.32905

236.5

[M+Na-2H]-

502.28987

215.2

[M]+

481.31465

225.9

[M]-

481.31575

225.9

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

Palmitoyl ara-c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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