PubChemLite - Nsc691603 (C28H36N6O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1C)C)N2C(=O)N(C(=O)N2N3C(=O)N(C(=O)N3C4=C(C(=C(C(=C4C)C)C)C)C)C)C)C)C

InChI

InChI=1S/C28H36N6O4/c1-13-15(3)19(7)23(20(8)16(13)4)31-25(35)29(11)27(37)33(31)34-28(38)30(12)26(36)32(34)24-21(9)17(5)14(2)18(6)22(24)10/h1-12H3

InChIKey

JBBSSXMIDKEWFY-UHFFFAOYSA-N

Compound name

4-methyl-1-[4-methyl-3,5-dioxo-2-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazolidin-1-yl]-2-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazolidine-3,5-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]+	521.28708	229.9
[M+Na]+	543.26902	248.1
[M-H]-	519.27252	240.8
[M+NH4]+	538.31362	234.4
[M+K]+	559.24296	239.8
[M+H-H2O]+	503.27706	220.7
[M+HCOO]-	565.27800	247.0
[M+CH3COO]-	579.29365	259.1
[M+Na-2H]-	541.25447	217.5
[M]+	520.27925	243.9
[M]-	520.28035	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.28708

229.9

[M+Na]+

543.26902

248.1

[M-H]-

519.27252

240.8

[M+NH4]+

538.31362

234.4

[M+K]+

559.24296

239.8

[M+H-H2O]+

503.27706

220.7

[M+HCOO]-

565.27800

247.0

[M+CH3COO]-

579.29365

259.1

[M+Na-2H]-

541.25447

217.5

[M]+

520.27925

243.9

[M]-

520.28035

243.9

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

Nsc691603

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe