PubChemLite - Firategrast (C27H27F2NO6)

Structural Information

Molecular Formula

SMILES

CCOCC1=CC(=C(C(=C1)OC)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=C(C=CC=C3F)F)OC

InChI

InChI=1S/C27H27F2NO6/c1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29/h5-11,13-14,21H,4,12,15H2,1-3H3,(H,30,31)(H,32,33)/t21-/m0/s1

InChIKey

YLFZHHDVRSYTKT-NRFANRHFSA-N

Compound name

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid

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]+	500.18791	222.0
[M+Na]+	522.16985	232.0
[M+NH4]+	517.21445	224.4
[M+K]+	538.14379	226.3
[M-H]-	498.17335	223.1
[M+Na-2H]-	520.15530	226.0
[M]+	499.18008	223.3
[M]-	499.18118	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.18791

222.0

[M+Na]+

522.16985

232.0

[M+NH4]+

517.21445

224.4

[M+K]+

538.14379

226.3

[M-H]-

498.17335

223.1

[M+Na-2H]-

520.15530

226.0

[M]+

499.18008

223.3

[M]-

499.18118

223.3

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

Firategrast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe