PubChemLite - Carboxymethyl[?]dicarboxylic acid (C38H21NO6)

Structural Information

Molecular Formula

SMILES

C1C2=CC3=C4C5=C2C6=C1C=C7C=CC8=CC9=C1C2=C8C7=C6C2C5C2=C1C(=CC(=C24)C1C3C(N(C1C(=O)O)CC(=O)O)C(=O)O)C9

InChI

InChI=1S/C38H21NO6/c40-18(41)9-39-35(37(42)43)27-16-7-14-5-12-3-10-1-2-11-4-13-6-15-8-17(28(27)36(39)38(44)45)26-25(16)31-23(14)21(12)29-19(10)20(11)30-22(13)24(15)32(26)34(31)33(29)30/h1-4,7-8,27-28,33-36H,5-6,9H2,(H,40,41)(H,42,43)(H,44,45)

InChIKey

PEPAWJWWYWGPCR-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-3,5-dicarboxylic 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]+	588.14418	181.8
[M+Na]+	610.12612	176.8
[M-H]-	586.12962	182.5
[M+NH4]+	605.17072	196.6
[M+K]+	626.10006	174.6
[M+H-H2O]+	570.13416	176.1
[M+HCOO]-	632.13510	175.7
[M+CH3COO]-	646.15075	183.7
[M+Na-2H]-	608.11157	283.5
[M]+	587.13635	190.8
[M]-	587.13745	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.14418

181.8

[M+Na]+

610.12612

176.8

[M-H]-

586.12962

182.5

[M+NH4]+

605.17072

196.6

[M+K]+

626.10006

174.6

[M+H-H2O]+

570.13416

176.1

[M+HCOO]-

632.13510

175.7

[M+CH3COO]-

646.15075

183.7

[M+Na-2H]-

608.11157

283.5

[M]+

587.13635

190.8

[M]-

587.13745

190.8

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

Carboxymethyl[?]dicarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe