Ns00117103 (C23H20N6O10)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)OC2=C3C=CC=CN3C(=O)C(=C2)C(=O)NC4=NN(N=N4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

InChI

InChI=1S/C23H20N6O10/c30-15-16(31)18(21(35)36)38-22(17(15)32)39-29-26-23(25-27-29)24-19(33)12-10-14(37-11-6-2-1-3-7-11)13-8-4-5-9-28(13)20(12)34/h1-10,15-18,22,30-32H,(H,35,36)(H,24,26,33)/t15-,16-,17+,18-,22-/m0/s1

InChIKey

ZRRIOSTWOXCBKN-ARNOYJHMSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[(4-oxo-1-phenoxyquinolizine-3-carbonyl)amino]tetrazol-2-yl]oxyoxane-2-carboxylic 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]+	541.131376	215.1
[M+Na]+	563.113318	220.2
[M-H]-	539.116824	220.1
[M+NH4]+	558.157923	210.5
[M+K]+	579.087258	218.5
[M+H-H2O]+	523.121360	203.0
[M+HCOO]-	585.122301	223.4
[M+CH3COO]-	599.137951	243.9
[M+Na-2H]-	561.098766	215.2
[M]+	540.12355142	217.7
[M]-	540.12464858	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.131376

215.1

[M+Na]+

563.113318

220.2

[M-H]-

539.116824

220.1

[M+NH4]+

558.157923

210.5

[M+K]+

579.087258

218.5

[M+H-H2O]+

523.121360

203.0

[M+HCOO]-

585.122301

223.4

[M+CH3COO]-

599.137951

243.9

[M+Na-2H]-

561.098766

215.2

[M]+

540.12355142

217.7

[M]-

540.12464858

217.7

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

Ns00117103

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe