PubChemLite - 53759-50-5 (C18H35N5O7)

Structural Information

Molecular Formula

SMILES

CNC1C(COC(C1O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O

InChI

InChI=1S/C18H35N5O7/c1-23-12-11(24)6-27-18(13(12)25)30-16-10(22)4-9(21)15(14(16)26)29-17-8(20)3-2-7(5-19)28-17/h2,8-18,23-26H,3-6,19-22H2,1H3

InChIKey

DAKDDLIZULPEFW-UHFFFAOYSA-N

Compound name

2-[4,6-diamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol

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]+	434.26094	207.8
[M+Na]+	456.24288	207.9
[M-H]-	432.24638	212.0
[M+NH4]+	451.28748	210.4
[M+K]+	472.21682	208.1
[M+H-H2O]+	416.25092	198.0
[M+HCOO]-	478.25186	217.5
[M+CH3COO]-	492.26751	242.4
[M+Na-2H]-	454.22833	201.7
[M]+	433.25311	197.6
[M]-	433.25421	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.26094

207.8

[M+Na]+

456.24288

207.9

[M-H]-

432.24638

212.0

[M+NH4]+

451.28748

210.4

[M+K]+

472.21682

208.1

[M+H-H2O]+

416.25092

198.0

[M+HCOO]-

478.25186

217.5

[M+CH3COO]-

492.26751

242.4

[M+Na-2H]-

454.22833

201.7

[M]+

433.25311

197.6

[M]-

433.25421

197.6

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

53759-50-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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