PubChemLite - Amicetin b (C25H35N5O7)

Structural Information

Molecular Formula

SMILES

CC1C(CCC(O1)N2C=CC(=NC2=O)NC(=O)C3=CC=C(C=C3)N)OC4C(C(C(C(O4)C)N(C)C)O)O

InChI

InChI=1S/C25H35N5O7/c1-13-17(37-24-22(32)21(31)20(29(3)4)14(2)36-24)9-10-19(35-13)30-12-11-18(28-25(30)34)27-23(33)15-5-7-16(26)8-6-15/h5-8,11-14,17,19-22,24,31-32H,9-10,26H2,1-4H3,(H,27,28,33,34)

InChIKey

NFOMJDXALJABQF-UHFFFAOYSA-N

Compound name

4-amino-N-[1-[5-[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]benzamide

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]+	518.26094	227.6
[M+Na]+	540.24288	236.2
[M+NH4]+	535.28748	229.3
[M+K]+	556.21682	234.2
[M-H]-	516.24638	235.1
[M+Na-2H]-	538.22833	229.0
[M]+	517.25311	230.3
[M]-	517.25421	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.26094

227.6

[M+Na]+

540.24288

236.2

[M+NH4]+

535.28748

229.3

[M+K]+

556.21682

234.2

[M-H]-

516.24638

235.1

[M+Na-2H]-

538.22833

229.0

[M]+

517.25311

230.3

[M]-

517.25421

230.3

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

Amicetin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe