PubChemLite - Bay 60-7550 (C27H32N4O4)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=O)NC(=NN2C(=N1)[C@@H](CCCC3=CC=CC=C3)[C@@H](C)O)CC4=CC(=C(C=C4)OC)OC

InChI

InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1

InChIKey

MYTWFJKBZGMYCS-NQIIRXRSSA-N

Compound name

2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

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]+	477.24965	218.9
[M+Na]+	499.23159	226.1
[M-H]-	475.23509	222.6
[M+NH4]+	494.27619	222.5
[M+K]+	515.20553	219.1
[M+H-H2O]+	459.23963	207.0
[M+HCOO]-	521.24057	232.1
[M+CH3COO]-	535.25622	236.2
[M+Na-2H]-	497.21704	216.5
[M]+	476.24182	224.8
[M]-	476.24292	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.24965

218.9

[M+Na]+

499.23159

226.1

[M-H]-

475.23509

222.6

[M+NH4]+

494.27619

222.5

[M+K]+

515.20553

219.1

[M+H-H2O]+

459.23963

207.0

[M+HCOO]-

521.24057

232.1

[M+CH3COO]-

535.25622

236.2

[M+Na-2H]-

497.21704

216.5

[M]+

476.24182

224.8

[M]-

476.24292

224.8

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

Bay 60-7550

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe