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]+	461.181956	211.8
[M+Na]+	483.163898	219.2
[M-H]-	459.167404	220.9
[M+NH4]+	478.208503	218.9
[M+K]+	499.137838	216.2
[M+H-H2O]+	443.171940	202.1
[M+HCOO]-	505.172881	230.3
[M+CH3COO]-	519.188531	232.9
[M+Na-2H]-	481.149346	212.3
[M]+	460.17413142	219.4
[M]-	460.17522858	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.181956

211.8

[M+Na]+

483.163898

219.2

[M-H]-

459.167404

220.9

[M+NH4]+

478.208503

218.9

[M+K]+

499.137838

216.2

[M+H-H2O]+

443.171940

202.1

[M+HCOO]-

505.172881

230.3

[M+CH3COO]-

519.188531

232.9

[M+Na-2H]-

481.149346

212.3

[M]+

460.17413142

219.4

[M]-

460.17522858

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