PubChemLite - Nsc112534 (C24H28N6O5)

Structural Information

Molecular Formula

SMILES

CC1(N=C(N=C(N1C2=CC(=CC=C2)OCCCOC3=CC=C(C=C3)NC(=O)/C=C/C(=O)O)N)N)C

InChI

InChI=1S/C24H28N6O5/c1-24(2)29-22(25)28-23(26)30(24)17-5-3-6-19(15-17)35-14-4-13-34-18-9-7-16(8-10-18)27-20(31)11-12-21(32)33/h3,5-12,15H,4,13-14H2,1-2H3,(H,27,31)(H,32,33)(H4,25,26,28,29)/b12-11+

InChIKey

CUECVWQONYWKTH-VAWYXSNFSA-N

Compound name

(E)-4-[4-[3-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propoxy]anilino]-4-oxobut-2-enoic 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]+	481.21941	214.8
[M+Na]+	503.20135	219.0
[M-H]-	479.20485	218.5
[M+NH4]+	498.24595	217.7
[M+K]+	519.17529	214.4
[M+H-H2O]+	463.20939	202.9
[M+HCOO]-	525.21033	231.3
[M+CH3COO]-	539.22598	243.5
[M+Na-2H]-	501.18680	215.2
[M]+	480.21158	214.9
[M]-	480.21268	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.21941

214.8

[M+Na]+

503.20135

219.0

[M-H]-

479.20485

218.5

[M+NH4]+

498.24595

217.7

[M+K]+

519.17529

214.4

[M+H-H2O]+

463.20939

202.9

[M+HCOO]-

525.21033

231.3

[M+CH3COO]-

539.22598

243.5

[M+Na-2H]-

501.18680

215.2

[M]+

480.21158

214.9

[M]-

480.21268

214.9

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

Nsc112534

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe