PubChemLite - Miharamycin-a (C20H30N10O9)

Structural Information

Molecular Formula

SMILES

C1C(C2(C(C(OC(C2O1)N3C=NC4=CN=C(N=C43)N)C(C(=O)O)NC(=O)C(CCCN(C(=N)N)O)N)O)O)O

InChI

InChI=1S/C20H30N10O9/c21-7(2-1-3-30(37)18(22)23)15(33)27-10(17(34)35)11-12(32)20(36)9(31)5-38-13(20)16(39-11)29-6-26-8-4-25-19(24)28-14(8)29/h4,6-7,9-13,16,31-32,36-37H,1-3,5,21H2,(H3,22,23)(H,27,33)(H,34,35)(H2,24,25,28)

InChIKey

QSPCQKVMQODSDN-UHFFFAOYSA-N

Compound name

2-[[2-amino-5-[carbamimidoyl(hydroxy)amino]pentanoyl]amino]-2-[7-(2-aminopurin-9-yl)-3,3a,4-trihydroxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]acetic acid

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]+	555.22698	223.1
[M+Na]+	577.20892	221.6
[M-H]-	553.21242	216.2
[M+NH4]+	572.25352	222.9
[M+K]+	593.18286	227.9
[M+H-H2O]+	537.21696	207.7
[M+HCOO]-	599.21790	224.4
[M+CH3COO]-	613.23355	228.4
[M+Na-2H]-	575.19437	239.3
[M]+	554.21915	243.9
[M]-	554.22025	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.22698

223.1

[M+Na]+

577.20892

221.6

[M-H]-

553.21242

216.2

[M+NH4]+

572.25352

222.9

[M+K]+

593.18286

227.9

[M+H-H2O]+

537.21696

207.7

[M+HCOO]-

599.21790

224.4

[M+CH3COO]-

613.23355

228.4

[M+Na-2H]-

575.19437

239.3

[M]+

554.21915

243.9

[M]-

554.22025

243.9

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

Miharamycin-a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe