PubChemLite - Chiridquitoxin (C13H20N4O10)

Structural Information

Molecular Formula

SMILES

C12C3C(C4C(C1(C(C(O3)(O4)O)O)NC(=NC2O)N)O)(C(C(C(=O)O)N)O)O

InChI

InChI=1S/C13H20N4O10/c14-2(8(21)22)3(18)12(24)5-1-7(20)16-10(15)17-11(1)4(19)6(12)27-13(25,26-5)9(11)23/h1-7,9,18-20,23-25H,14H2,(H,21,22)(H3,15,16,17)

InChIKey

USXKBURXVCBLKJ-UHFFFAOYSA-N

Compound name

2-amino-3-(3-amino-5,9,12,13,14-pentahydroxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-14-yl)-3-hydroxypropanoic 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]+	393.12523	170.9
[M+Na]+	415.10717	168.8
[M-H]-	391.11067	160.3
[M+NH4]+	410.15177	169.5
[M+K]+	431.08111	170.4
[M+H-H2O]+	375.11521	164.7
[M+HCOO]-	437.11615	172.8
[M+CH3COO]-	451.13180	178.3
[M+Na-2H]-	413.09262	189.4
[M]+	392.11740	177.2
[M]-	392.11850	177.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.12523

170.9

[M+Na]+

415.10717

168.8

[M-H]-

391.11067

160.3

[M+NH4]+

410.15177

169.5

[M+K]+

431.08111

170.4

[M+H-H2O]+

375.11521

164.7

[M+HCOO]-

437.11615

172.8

[M+CH3COO]-

451.13180

178.3

[M+Na-2H]-

413.09262

189.4

[M]+

392.11740

177.2

[M]-

392.11850

177.2

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

Chiridquitoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe