PubChemLite - Mk-3577 (C30H30ClFN2O3)

Structural Information

Molecular Formula

SMILES

CCC[C@H](C1=CC=C(C=C1)C(=O)NCCC(=O)O)[C@H](C2=CC=C(C=C2)Cl)C3=CNC4=C3C=C(C=C4F)C

InChI

InChI=1S/C30H30ClFN2O3/c1-3-4-23(19-5-7-21(8-6-19)30(37)33-14-13-27(35)36)28(20-9-11-22(31)12-10-20)25-17-34-29-24(25)15-18(2)16-26(29)32/h5-12,15-17,23,28,34H,3-4,13-14H2,1-2H3,(H,33,37)(H,35,36)/t23-,28+/m1/s1

InChIKey

FYRJJCYFYLLOSC-LXFBAYGMSA-N

Compound name

3-[[4-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]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]+	521.20018	226.8
[M+Na]+	543.18212	231.9
[M-H]-	519.18562	232.1
[M+NH4]+	538.22672	233.0
[M+K]+	559.15606	223.4
[M+H-H2O]+	503.19016	216.6
[M+HCOO]-	565.19110	236.8
[M+CH3COO]-	579.20675	244.9
[M+Na-2H]-	541.16757	221.1
[M]+	520.19235	229.9
[M]-	520.19345	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.20018

226.8

[M+Na]+

543.18212

231.9

[M-H]-

519.18562

232.1

[M+NH4]+

538.22672

233.0

[M+K]+

559.15606

223.4

[M+H-H2O]+

503.19016

216.6

[M+HCOO]-

565.19110

236.8

[M+CH3COO]-

579.20675

244.9

[M+Na-2H]-

541.16757

221.1

[M]+

520.19235

229.9

[M]-

520.19345

229.9

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

Mk-3577

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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