PubChemLite - 65420-40-8 (C22H24N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC(=O)NC1C2=CC=CC=C2OC3=CC=CC=C13)C(=O)O

InChI

InChI=1S/C22H24N2O6/c1-22(2,3)30-21(28)23-15(20(26)27)12-18(25)24-19-13-8-4-6-10-16(13)29-17-11-7-5-9-14(17)19/h4-11,15,19H,12H2,1-3H3,(H,23,28)(H,24,25)(H,26,27)/t15-/m0/s1

InChIKey

YMGDQLXBNMRJMR-HNNXBMFYSA-N

Compound name

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(9H-xanthen-9-ylamino)butanoic 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]+	413.17070	195.3
[M+Na]+	435.15264	197.7
[M-H]-	411.15614	198.7
[M+NH4]+	430.19724	204.4
[M+K]+	451.12658	197.4
[M+H-H2O]+	395.16068	187.4
[M+HCOO]-	457.16162	209.1
[M+CH3COO]-	471.17727	228.5
[M+Na-2H]-	433.13809	199.2
[M]+	412.16287	197.2
[M]-	412.16397	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.17070

195.3

[M+Na]+

435.15264

197.7

[M-H]-

411.15614

198.7

[M+NH4]+

430.19724

204.4

[M+K]+

451.12658

197.4

[M+H-H2O]+

395.16068

187.4

[M+HCOO]-

457.16162

209.1

[M+CH3COO]-

471.17727

228.5

[M+Na-2H]-

433.13809

199.2

[M]+

412.16287

197.2

[M]-

412.16397

197.2

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

65420-40-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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