PubChemLite - Miharamycin b (C20H30N10O8)

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)N)O)O)O

InChI

InChI=1S/C20H30N10O8/c21-7(2-1-3-25-18(22)23)15(33)28-10(17(34)35)11-12(32)20(36)9(31)5-37-13(20)16(38-11)30-6-27-8-4-26-19(24)29-14(8)30/h4,6-7,9-13,16,31-32,36H,1-3,5,21H2,(H,28,33)(H,34,35)(H4,22,23,25)(H2,24,26,29)

InChIKey

JOTXNJQBWBCEHD-UHFFFAOYSA-N

Compound name

2-[[2-amino-5-(diaminomethylideneamino)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]+	539.23208	220.5
[M+Na]+	561.21402	219.8
[M-H]-	537.21752	213.0
[M+NH4]+	556.25862	220.5
[M+K]+	577.18796	226.0
[M+H-H2O]+	521.22206	205.5
[M+HCOO]-	583.22300	222.0
[M+CH3COO]-	597.23865	226.1
[M+Na-2H]-	559.19947	236.2
[M]+	538.22425	240.9
[M]-	538.22535	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.23208

220.5

[M+Na]+

561.21402

219.8

[M-H]-

537.21752

213.0

[M+NH4]+

556.25862

220.5

[M+K]+

577.18796

226.0

[M+H-H2O]+

521.22206

205.5

[M+HCOO]-

583.22300

222.0

[M+CH3COO]-

597.23865

226.1

[M+Na-2H]-

559.19947

236.2

[M]+

538.22425

240.9

[M]-

538.22535

240.9

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

Miharamycin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe