PubChemLite - Aminodeoxybutyrosin a (C21H42N6O11)

Structural Information

Molecular Formula

SMILES

C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)CN)O)O)OC3C(C(C(C(O3)CN)O)O)N)N

InChI

InChI=1S/C21H42N6O11/c22-2-1-8(28)19(34)27-7-3-6(25)17(37-20-11(26)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-24)36-21/h6-18,20-21,28-33H,1-5,22-26H2,(H,27,34)

InChIKey

IBLOPEHFKHWIOR-UHFFFAOYSA-N

Compound name

4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide

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]+	555.29842	230.7
[M+Na]+	577.28036	229.4
[M-H]-	553.28386	224.8
[M+NH4]+	572.32496	230.9
[M+K]+	593.25430	239.9
[M+H-H2O]+	537.28840	219.5
[M+HCOO]-	599.28934	232.5
[M+CH3COO]-	613.30499	236.4
[M+Na-2H]-	575.26581	262.1
[M]+	554.29059	240.7
[M]-	554.29169	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.29842

230.7

[M+Na]+

577.28036

229.4

[M-H]-

553.28386

224.8

[M+NH4]+

572.32496

230.9

[M+K]+

593.25430

239.9

[M+H-H2O]+

537.28840

219.5

[M+HCOO]-

599.28934

232.5

[M+CH3COO]-

613.30499

236.4

[M+Na-2H]-

575.26581

262.1

[M]+

554.29059

240.7

[M]-

554.29169

240.7

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

Aminodeoxybutyrosin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe