PubChemLite - Chembl103971 (C25H29N7O3)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)N(C)CC3=CC=C(C=C3)C4=NC(CO4)(C)C)[N+](=O)[O-]

InChI

InChI=1S/C25H29N7O3/c1-5-18-21(22(26)29-24(27)28-18)17-10-11-19(20(12-17)32(33)34)31(4)13-15-6-8-16(9-7-15)23-30-25(2,3)14-35-23/h6-12H,5,13-14H2,1-4H3,(H4,26,27,28,29)

InChIKey

WILIJFNSVIDRNY-UHFFFAOYSA-N

Compound name

5-[4-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl-methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine

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]+	476.24048	215.4
[M+Na]+	498.22242	220.4
[M-H]-	474.22592	226.5
[M+NH4]+	493.26702	219.7
[M+K]+	514.19636	212.2
[M+H-H2O]+	458.23046	207.2
[M+HCOO]-	520.23140	236.0
[M+CH3COO]-	534.24705	243.4
[M+Na-2H]-	496.20787	218.0
[M]+	475.23265	214.7
[M]-	475.23375	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.24048

215.4

[M+Na]+

498.22242

220.4

[M-H]-

474.22592

226.5

[M+NH4]+

493.26702

219.7

[M+K]+

514.19636

212.2

[M+H-H2O]+

458.23046

207.2

[M+HCOO]-

520.23140

236.0

[M+CH3COO]-

534.24705

243.4

[M+Na-2H]-

496.20787

218.0

[M]+

475.23265

214.7

[M]-

475.23375

214.7

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

Chembl103971

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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