PubChemLite - Nsc694325 (C30H35N9O6)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NCCCN(C)C)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=C(C=CC=N4)C(=O)O

InChI

InChI=1S/C30H35N9O6/c1-36(2)11-7-10-32-26(40)22-12-18(15-37(22)3)33-27(41)23-13-19(16-38(23)4)34-28(42)24-14-20(17-39(24)5)35-29(43)25-21(30(44)45)8-6-9-31-25/h6,8-9,12-17H,7,10-11H2,1-5H3,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,44,45)

InChIKey

GCUQMTSIVXABMV-UHFFFAOYSA-N

Compound name

2-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyridine-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]+	618.27834	239.3
[M+Na]+	640.26028	248.9
[M-H]-	616.26378	241.8
[M+NH4]+	635.30488	245.7
[M+K]+	656.23422	239.8
[M+H-H2O]+	600.26832	228.7
[M+HCOO]-	662.26926	246.7
[M+CH3COO]-	676.28491	276.8
[M+Na-2H]-	638.24573	253.4
[M]+	617.27051	274.8
[M]-	617.27161	274.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

618.27834

239.3

[M+Na]+

640.26028

248.9

[M-H]-

616.26378

241.8

[M+NH4]+

635.30488

245.7

[M+K]+

656.23422

239.8

[M+H-H2O]+

600.26832

228.7

[M+HCOO]-

662.26926

246.7

[M+CH3COO]-

676.28491

276.8

[M+Na-2H]-

638.24573

253.4

[M]+

617.27051

274.8

[M]-

617.27161

274.8

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

Nsc694325

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe