PubChemLite - Carboxymethyl[?]carboxylic acid (C37H21NO4)

Structural Information

Molecular Formula

SMILES

C1C2C(C(N1CC(=O)O)C(=O)O)C3=C4C5=C6C(=C3)CC7=C6C8=C9C(=C7)C=CC1=CC3=C6C(=C19)C8C5C1=C6C(=CC2=C14)C3

InChI

InChI=1S/C37H21NO4/c39-20(40)10-38-9-19-17-7-15-5-13-3-11-1-2-12-4-14-6-16-8-18(27(19)36(38)37(41)42)29-28(17)32-25(15)23(13)30-21(11)22(12)31-24(14)26(16)33(29)35(32)34(30)31/h1-4,7-8,19,27,34-36H,5-6,9-10H2,(H,39,40)(H,41,42)

InChIKey

QAEZQWKEXRLHSW-UHFFFAOYSA-N

Compound name

4-(carboxymethyl)-4-azatridecacyclo[18.13.1.118,21.02,6.07,32.09,30.011,29.013,27.016,26.022,33.023,31.024,28.025,35]pentatriaconta-1(33),7(32),8,11(29),12,14,16,18(35),20(34),21,25,27,30-tridecaene-3-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]+	544.15431	173.3
[M+Na]+	566.13625	170.0
[M-H]-	542.13975	175.1
[M+NH4]+	561.18085	190.5
[M+K]+	582.11019	165.7
[M+H-H2O]+	526.14429	166.1
[M+HCOO]-	588.14523	169.8
[M+CH3COO]-	602.16088	176.4
[M+Na-2H]-	564.12170	166.9
[M]+	543.14648	181.7
[M]-	543.14758	181.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.15431

173.3

[M+Na]+

566.13625

170.0

[M-H]-

542.13975

175.1

[M+NH4]+

561.18085

190.5

[M+K]+

582.11019

165.7

[M+H-H2O]+

526.14429

166.1

[M+HCOO]-

588.14523

169.8

[M+CH3COO]-

602.16088

176.4

[M+Na-2H]-

564.12170

166.9

[M]+

543.14648

181.7

[M]-

543.14758

181.7

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

Carboxymethyl[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe