PubChemLite - 143692-37-9 (C21H23N5O4)

Structural Information

Molecular Formula

SMILES

CC1CC2=CC3=C(C=C2C(=NN1C(=O)NC)C4=CC=C(C=C4)NC(=O)CN)OCO3

InChI

InChI=1S/C21H23N5O4/c1-12-7-14-8-17-18(30-11-29-17)9-16(14)20(25-26(12)21(28)23-2)13-3-5-15(6-4-13)24-19(27)10-22/h3-6,8-9,12H,7,10-11,22H2,1-2H3,(H,23,28)(H,24,27)

InChIKey

KXYYPZFSVRXWHU-UHFFFAOYSA-N

Compound name

5-[4-[(2-aminoacetyl)amino]phenyl]-N,8-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide

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]+	410.18230	201.5
[M+Na]+	432.16424	206.8
[M-H]-	408.16774	210.0
[M+NH4]+	427.20884	209.2
[M+K]+	448.13818	209.4
[M+H-H2O]+	392.17228	191.8
[M+HCOO]-	454.17322	217.5
[M+CH3COO]-	468.18887	209.5
[M+Na-2H]-	430.14969	202.9
[M]+	409.17447	199.8
[M]-	409.17557	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.18230

201.5

[M+Na]+

432.16424

206.8

[M-H]-

408.16774

210.0

[M+NH4]+

427.20884

209.2

[M+K]+

448.13818

209.4

[M+H-H2O]+

392.17228

191.8

[M+HCOO]-

454.17322

217.5

[M+CH3COO]-

468.18887

209.5

[M+Na-2H]-

430.14969

202.9

[M]+

409.17447

199.8

[M]-

409.17557

199.8

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

143692-37-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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