PubChemLite - Gastrazole (C34H34FN5O7)

Structural Information

Molecular Formula

SMILES

C1CCCC(CC1)CNC(=O)C2=CC3=C(C=C2C(=O)N[C@@H](CC4=CC=CC=C4F)C(=O)NC5=CC(=CC(=C5)C(=O)O)C(=O)O)N=CN3

InChI

InChI=1S/C34H34FN5O7/c35-26-10-6-5-9-20(26)14-29(32(43)39-23-12-21(33(44)45)11-22(13-23)34(46)47)40-31(42)25-16-28-27(37-18-38-28)15-24(25)30(41)36-17-19-7-3-1-2-4-8-19/h5-6,9-13,15-16,18-19,29H,1-4,7-8,14,17H2,(H,36,41)(H,37,38)(H,39,43)(H,40,42)(H,44,45)(H,46,47)/t29-/m0/s1

InChIKey

CUVGKDWFTDAHSS-LJAQVGFWSA-N

Compound name

5-[[(2S)-2-[[6-(cycloheptylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic 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]+	644.25148	244.3
[M+Na]+	666.23342	247.4
[M+NH4]+	661.27802	243.1
[M+K]+	682.20736	248.3
[M-H]-	642.23692	245.5
[M+Na-2H]-	664.21887	245.9
[M]+	643.24365	244.1
[M]-	643.24475	244.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.25148

244.3

[M+Na]+

666.23342

247.4

[M+NH4]+

661.27802

243.1

[M+K]+

682.20736

248.3

[M-H]-

642.23692

245.5

[M+Na-2H]-

664.21887

245.9

[M]+

643.24365

244.1

[M]-

643.24475

244.1

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

Gastrazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe