PubChemLite - 74ad2hx0xb (C28H33N3O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=CC=CC=C2C(=O)N(C1=O)CCCNCCCN3C(=O)C4=CC=CC=C4C(C3=O)(C)C)C

InChI

InChI=1S/C28H33N3O4/c1-27(2)21-13-7-5-11-19(21)23(32)30(25(27)34)17-9-15-29-16-10-18-31-24(33)20-12-6-8-14-22(20)28(3,4)26(31)35/h5-8,11-14,29H,9-10,15-18H2,1-4H3

InChIKey

BVBLBGFQYTUFKY-UHFFFAOYSA-N

Compound name

2-[3-[3-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione

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]+	476.25438	217.0
[M+Na]+	498.23632	224.7
[M-H]-	474.23982	221.8
[M+NH4]+	493.28092	228.0
[M+K]+	514.21026	218.4
[M+H-H2O]+	458.24436	205.6
[M+HCOO]-	520.24530	229.4
[M+CH3COO]-	534.26095	245.4
[M+Na-2H]-	496.22177	217.7
[M]+	475.24655	219.4
[M]-	475.24765	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.25438

217.0

[M+Na]+

498.23632

224.7

[M-H]-

474.23982

221.8

[M+NH4]+

493.28092

228.0

[M+K]+

514.21026

218.4

[M+H-H2O]+

458.24436

205.6

[M+HCOO]-

520.24530

229.4

[M+CH3COO]-

534.26095

245.4

[M+Na-2H]-

496.22177

217.7

[M]+

475.24655

219.4

[M]-

475.24765

219.4

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

74ad2hx0xb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe