Of 4949-ii (C22H24N4O8)

Structural Information

Molecular Formula

SMILES

C1C(C(=O)NC(C(=O)NC(CC2=CC=C(C=C2)OC3=C(C=CC1=C3)O)C(=O)O)C(C(=O)N)O)N

InChI

InChI=1S/C22H24N4O8/c23-13-7-11-3-6-15(27)16(9-11)34-12-4-1-10(2-5-12)8-14(22(32)33)25-21(31)17(26-20(13)30)18(28)19(24)29/h1-6,9,13-14,17-18,27-28H,7-8,23H2,(H2,24,29)(H,25,31)(H,26,30)(H,32,33)

InChIKey

BIINTWLXGRHBOS-UHFFFAOYSA-N

Compound name

9-amino-12-(2-amino-1-hydroxy-2-oxoethyl)-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-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]+	473.166696	223.8
[M+Na]+	495.148638	226.3
[M-H]-	471.152144	215.1
[M+NH4]+	490.193243	222.5
[M+K]+	511.122578	214.3
[M+H-H2O]+	455.156680	203.0
[M+HCOO]-	517.157621	224.7
[M+CH3COO]-	531.173271	228.7
[M+Na-2H]-	493.134086	229.7
[M]+	472.15887142	236.4
[M]-	472.15996858	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.166696

223.8

[M+Na]+

495.148638

226.3

[M-H]-

471.152144

215.1

[M+NH4]+

490.193243

222.5

[M+K]+

511.122578

214.3

[M+H-H2O]+

455.156680

203.0

[M+HCOO]-

517.157621

224.7

[M+CH3COO]-

531.173271

228.7

[M+Na-2H]-

493.134086

229.7

[M]+

472.15887142

236.4

[M]-

472.15996858

236.4

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

Of 4949-ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe