PubChemLite - 2''-n-formimidoylistamycin a disulfate trihydrate (C18H36N6O5)

Structural Information

Molecular Formula

SMILES

CNCC1CCC(C(O1)OC2C(CC(C(C2O)N(C)C(=O)CN=CN)OC)N)N

InChI

InChI=1S/C18H36N6O5/c1-22-7-10-4-5-11(20)18(28-10)29-17-12(21)6-13(27-3)15(16(17)26)24(2)14(25)8-23-9-19/h9-13,15-18,22,26H,4-8,20-21H2,1-3H3,(H2,19,23)

InChIKey

FBYTVIISAJWXNX-UHFFFAOYSA-N

Compound name

N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide

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]+	417.28200	202.2
[M+Na]+	439.26394	203.0
[M+NH4]+	434.30854	204.4
[M+K]+	455.23788	202.0
[M-H]-	415.26744	206.1
[M+Na-2H]-	437.24939	199.7
[M]+	416.27417	202.2
[M]-	416.27527	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.28200

202.2

[M+Na]+

439.26394

203.0

[M+NH4]+

434.30854

204.4

[M+K]+

455.23788

202.0

[M-H]-

415.26744

206.1

[M+Na-2H]-

437.24939

199.7

[M]+

416.27417

202.2

[M]-

416.27527

202.2

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

2''-n-formimidoylistamycin a disulfate trihydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe