PubChemLite - Nsc694322 (C31H36N8O6)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCCN(C)C)C)C)NC(=O)C4=CC=CC=C4C(=O)O

InChI

InChI=1S/C31H36N8O6/c1-36(2)12-8-11-32-28(41)24-13-20(17-37(24)3)34-30(43)26-15-21(18-39(26)5)35-29(42)25-14-19(16-38(25)4)33-27(40)22-9-6-7-10-23(22)31(44)45/h6-7,9-10,13-18H,8,11-12H2,1-5H3,(H,32,41)(H,33,40)(H,34,43)(H,35,42)(H,44,45)

InChIKey

HXDVAKMECZKKPA-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]benzoic 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]+	617.28304	241.8
[M+Na]+	639.26498	241.9
[M-H]-	615.26848	254.2
[M+NH4]+	634.30958	243.1
[M+K]+	655.23892	242.0
[M+H-H2O]+	599.27302	231.5
[M+HCOO]-	661.27396	263.8
[M+CH3COO]-	675.28961	277.1
[M+Na-2H]-	637.25043	258.3
[M]+	616.27521	247.4
[M]-	616.27631	247.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.28304

241.8

[M+Na]+

639.26498

241.9

[M-H]-

615.26848

254.2

[M+NH4]+

634.30958

243.1

[M+K]+

655.23892

242.0

[M+H-H2O]+

599.27302

231.5

[M+HCOO]-

661.27396

263.8

[M+CH3COO]-

675.28961

277.1

[M+Na-2H]-

637.25043

258.3

[M]+

616.27521

247.4

[M]-

616.27631

247.4

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

Nsc694322

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe