PubChemLite - 39731-76-5 (C27H39N3O5)

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)CCCNC(=O)C1=C(N2CCC3=CC(=C(C=C3C2=C1)OC)OC)C(=O)O

InChI

InChI=1S/C27H39N3O5/c1-5-7-12-29(13-8-6-2)14-9-11-28-26(31)21-17-22-20-18-24(35-4)23(34-3)16-19(20)10-15-30(22)25(21)27(32)33/h16-18H,5-15H2,1-4H3,(H,28,31)(H,32,33)

InChIKey

LOOCRCWVDAEUJC-UHFFFAOYSA-N

Compound name

2-[3-(dibutylamino)propylcarbamoyl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-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]+	486.29625	222.0
[M+Na]+	508.27819	224.2
[M-H]-	484.28169	224.5
[M+NH4]+	503.32279	231.3
[M+K]+	524.25213	221.3
[M+H-H2O]+	468.28623	212.9
[M+HCOO]-	530.28717	238.0
[M+CH3COO]-	544.30282	249.8
[M+Na-2H]-	506.26364	218.4
[M]+	485.28842	229.6
[M]-	485.28952	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.29625

222.0

[M+Na]+

508.27819

224.2

[M-H]-

484.28169

224.5

[M+NH4]+

503.32279

231.3

[M+K]+

524.25213

221.3

[M+H-H2O]+

468.28623

212.9

[M+HCOO]-

530.28717

238.0

[M+CH3COO]-

544.30282

249.8

[M+Na-2H]-

506.26364

218.4

[M]+

485.28842

229.6

[M]-

485.28952

229.6

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

39731-76-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe