PubChemLite - Schembl5429457 (C25H24N4O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1C2=C(C=C(C=C2)NC3=NC=C(O3)C4=CC=C(C=C4)/C=C/C(=O)OC)C=N1

InChI

InChI=1S/C25H24N4O5/c1-25(2,3)34-24(31)29-20-11-10-19(13-18(20)14-27-29)28-23-26-15-21(33-23)17-8-5-16(6-9-17)7-12-22(30)32-4/h5-15H,1-4H3,(H,26,28)/b12-7+

InChIKey

VVJMDWGTWIIFON-KPKJPENVSA-N

Compound name

tert-butyl 5-[[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-1,3-oxazol-2-yl]amino]indazole-1-carboxylate

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]+	461.18196	211.8
[M+Na]+	483.16390	219.2
[M-H]-	459.16740	220.9
[M+NH4]+	478.20850	218.9
[M+K]+	499.13784	216.2
[M+H-H2O]+	443.17194	202.1
[M+HCOO]-	505.17288	230.3
[M+CH3COO]-	519.18853	232.9
[M+Na-2H]-	481.14935	212.3
[M]+	460.17413	219.4
[M]-	460.17523	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.18196

211.8

[M+Na]+

483.16390

219.2

[M-H]-

459.16740

220.9

[M+NH4]+

478.20850

218.9

[M+K]+

499.13784

216.2

[M+H-H2O]+

443.17194

202.1

[M+HCOO]-

505.17288

230.3

[M+CH3COO]-

519.18853

232.9

[M+Na-2H]-

481.14935

212.3

[M]+

460.17413

219.4

[M]-

460.17523

219.4

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

Schembl5429457

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe