PubChemLite - Gtpl8027 (C29H39FN4O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)[C@H](CCSC)NC(=C)C1=C(C=CC(=C1)NC[C@@H]2CC[C@@H](N2)SC(=O)C3=CN=CC=C3)CCF

InChI

InChI=1S/C29H39FN4O3S2/c1-19(2)37-28(35)26(12-15-38-4)33-20(3)25-16-23(8-7-21(25)11-13-30)32-18-24-9-10-27(34-24)39-29(36)22-6-5-14-31-17-22/h5-8,14,16-17,19,24,26-27,32-34H,3,9-13,15,18H2,1-2,4H3/t24-,26-,27-/m0/s1

InChIKey

GIJNHMGFNKZBIR-URORMMCBSA-N

Compound name

propan-2-yl (2S)-2-[1-[2-(2-fluoroethyl)-5-[[(2S,5S)-5-(pyridine-3-carbonylsulfanyl)pyrrolidin-2-yl]methylamino]phenyl]ethenylamino]-4-methylsulfanylbutanoate

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]+	575.25203	232.7
[M+Na]+	597.23397	231.2
[M-H]-	573.23747	234.3
[M+NH4]+	592.27857	234.3
[M+K]+	613.20791	223.9
[M+H-H2O]+	557.24201	222.4
[M+HCOO]-	619.24295	234.1
[M+CH3COO]-	633.25860	255.1
[M+Na-2H]-	595.21942	223.8
[M]+	574.24420	233.0
[M]-	574.24530	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.25203

232.7

[M+Na]+

597.23397

231.2

[M-H]-

573.23747

234.3

[M+NH4]+

592.27857

234.3

[M+K]+

613.20791

223.9

[M+H-H2O]+

557.24201

222.4

[M+HCOO]-

619.24295

234.1

[M+CH3COO]-

633.25860

255.1

[M+Na-2H]-

595.21942

223.8

[M]+

574.24420

233.0

[M]-

574.24530

233.0

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

Gtpl8027

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe