PubChemLite - Dota-adibo (C34H42N6O8)

Structural Information

Molecular Formula

SMILES

C1CN(CCN(CCN(CCN1CC(=O)NCCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C34H42N6O8/c41-30(35-12-11-31(42)40-21-28-7-2-1-5-26(28)9-10-27-6-3-4-8-29(27)40)22-36-13-15-37(23-32(43)44)17-19-39(25-34(47)48)20-18-38(16-14-36)24-33(45)46/h1-8H,11-25H2,(H,35,41)(H,43,44)(H,45,46)(H,47,48)

InChIKey

UZGCJBCXRQHDPU-UHFFFAOYSA-N

Compound name

2-[4-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]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]+	663.31368	205.2
[M+Na]+	685.29562	204.6
[M-H]-	661.29912	202.5
[M+NH4]+	680.34022	200.3
[M+K]+	701.26956	204.1
[M+H-H2O]+	645.30366	200.0
[M+HCOO]-	707.30460	203.1
[M+CH3COO]-	721.32025	257.3
[M+Na-2H]-	683.28107	199.3
[M]+	662.30585	201.1
[M]-	662.30695	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.31368

205.2

[M+Na]+

685.29562

204.6

[M-H]-

661.29912

202.5

[M+NH4]+

680.34022

200.3

[M+K]+

701.26956

204.1

[M+H-H2O]+

645.30366

200.0

[M+HCOO]-

707.30460

203.1

[M+CH3COO]-

721.32025

257.3

[M+Na-2H]-

683.28107

199.3

[M]+

662.30585

201.1

[M]-

662.30695

201.1

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

Dota-adibo

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe