PubChemLite - [4-(4-acetylamino-phenyl)-3,5-dioxo-4-aza-tricyclo[5.2.2.0 2,6]undec-1-ylcarbamoyloxy]-acetic acid (C21H23N3O7)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)C4(CCC3CC4)NC(=O)OCC(=O)O

InChI

InChI=1S/C21H23N3O7/c1-11(25)22-13-2-4-14(5-3-13)24-18(28)16-12-6-8-21(9-7-12,17(16)19(24)29)23-20(30)31-10-15(26)27/h2-5,12,16-17H,6-10H2,1H3,(H,22,25)(H,23,30)(H,26,27)/t12?,16-,17+,21?/m1/s1

InChIKey

WBCOLMYVEBTZOA-HAQNHBKZSA-N

Compound name

2-[[(2R,6R)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-1-yl]carbamoyloxy]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]+	430.16088	188.9
[M+Na]+	452.14282	190.0
[M-H]-	428.14632	187.7
[M+NH4]+	447.18742	203.4
[M+K]+	468.11676	188.7
[M+H-H2O]+	412.15086	182.6
[M+HCOO]-	474.15180	196.0
[M+CH3COO]-	488.16745	234.6
[M+Na-2H]-	450.12827	193.1
[M]+	429.15305	191.1
[M]-	429.15415	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.16088

188.9

[M+Na]+

452.14282

190.0

[M-H]-

428.14632

187.7

[M+NH4]+

447.18742

203.4

[M+K]+

468.11676

188.7

[M+H-H2O]+

412.15086

182.6

[M+HCOO]-

474.15180

196.0

[M+CH3COO]-

488.16745

234.6

[M+Na-2H]-

450.12827

193.1

[M]+

429.15305

191.1

[M]-

429.15415

191.1

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

[4-(4-acetylamino-phenyl)-3,5-dioxo-4-aza-tricyclo[5.2.2.0 2,6]undec-1-ylcarbamoyloxy]-acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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