PubChemLite - 5-methyl-3-(9-oxo-1,8-diaza-tricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-ylcarbamoyl)-hexanoic acid (C25H35N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H](CC(=O)O)C(=O)N[C@H]1CC2=CN(CCCCCCNC1=O)C3=CC=CC=C23

InChI

InChI=1S/C25H35N3O4/c1-17(2)13-18(15-23(29)30)24(31)27-21-14-19-16-28(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)/t18-,21+/m1/s1

InChIKey

AKWKBACKRMYPRV-NQIIRXRSSA-N

Compound name

(3R)-5-methyl-3-[[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic 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]+	442.27004	205.7
[M+Na]+	464.25198	206.2
[M-H]-	440.25548	201.3
[M+NH4]+	459.29658	211.4
[M+K]+	480.22592	202.7
[M+H-H2O]+	424.26002	201.3
[M+HCOO]-	486.26096	212.9
[M+CH3COO]-	500.27661	225.1
[M+Na-2H]-	462.23743	201.2
[M]+	441.26221	199.3
[M]-	441.26331	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.27004

205.7

[M+Na]+

464.25198

206.2

[M-H]-

440.25548

201.3

[M+NH4]+

459.29658

211.4

[M+K]+

480.22592

202.7

[M+H-H2O]+

424.26002

201.3

[M+HCOO]-

486.26096

212.9

[M+CH3COO]-

500.27661

225.1

[M+Na-2H]-

462.23743

201.2

[M]+

441.26221

199.3

[M]-

441.26331

199.3

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

5-methyl-3-(9-oxo-1,8-diaza-tricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-ylcarbamoyl)-hexanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe