PubChemLite - Dactimicin (C18H36N6O6)

Structural Information

Molecular Formula

SMILES

CC(C1CCC(C(O1)OC2C(C(C(C(C2O)N(C)C(=O)CN=CN)OC)O)N)N)N

InChI

InChI=1S/C18H36N6O6/c1-8(20)10-5-4-9(21)18(29-10)30-16-12(22)14(26)17(28-3)13(15(16)27)24(2)11(25)6-23-7-19/h7-10,12-18,26-27H,4-6,20-22H2,1-3H3,(H2,19,23)

InChIKey

VFBPKQSATYZKRX-UHFFFAOYSA-N

Compound name

N-[4-amino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2,5-dihydroxy-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]+	433.27690	205.9
[M+Na]+	455.25884	205.3
[M-H]-	431.26234	210.0
[M+NH4]+	450.30344	211.5
[M+K]+	471.23278	207.4
[M+H-H2O]+	415.26688	196.5
[M+HCOO]-	477.26782	221.0
[M+CH3COO]-	491.28347	250.4
[M+Na-2H]-	453.24429	198.0
[M]+	432.26907	198.6
[M]-	432.27017	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.27690

205.9

[M+Na]+

455.25884

205.3

[M-H]-

431.26234

210.0

[M+NH4]+

450.30344

211.5

[M+K]+

471.23278

207.4

[M+H-H2O]+

415.26688

196.5

[M+HCOO]-

477.26782

221.0

[M+CH3COO]-

491.28347

250.4

[M+Na-2H]-

453.24429

198.0

[M]+

432.26907

198.6

[M]-

432.27017

198.6

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

Dactimicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe