PubChemLite - Schembl4750468 (C30H32FN3O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)CN2CC(N3C4=C(C(=C3C2=O)O)C(=O)N(CC4)CC5=CC=C(C=C5)F)CC6CC6)OC

InChI

InChI=1S/C30H32FN3O5/c1-38-23-10-7-20(25(14-23)39-2)16-33-17-22(13-18-3-4-18)34-24-11-12-32(15-19-5-8-21(31)9-6-19)29(36)26(24)28(35)27(34)30(33)37/h5-10,14,18,22,35H,3-4,11-13,15-17H2,1-2H3

InChIKey

RMPNHRLPYUBREI-UHFFFAOYSA-N

Compound name

13-(cyclopropylmethyl)-11-[(2,4-dimethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-8-hydroxy-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione

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]+	534.23988	236.4
[M+Na]+	556.22182	244.5
[M-H]-	532.22532	243.6
[M+NH4]+	551.26642	236.1
[M+K]+	572.19576	235.5
[M+H-H2O]+	516.22986	224.4
[M+HCOO]-	578.23080	245.0
[M+CH3COO]-	592.24645	240.9
[M+Na-2H]-	554.20727	229.0
[M]+	533.23205	239.4
[M]-	533.23315	239.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.23988

236.4

[M+Na]+

556.22182

244.5

[M-H]-

532.22532

243.6

[M+NH4]+

551.26642

236.1

[M+K]+

572.19576

235.5

[M+H-H2O]+

516.22986

224.4

[M+HCOO]-

578.23080

245.0

[M+CH3COO]-

592.24645

240.9

[M+Na-2H]-

554.20727

229.0

[M]+

533.23205

239.4

[M]-

533.23315

239.4

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

Schembl4750468

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe