952652-79-8 (C23H27N5O3)

Structural Information

Molecular Formula

SMILES

CCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O

InChI

InChI=1S/C23H27N5O3/c1-4-7-20(29)28(21(15(2)3)23(30)31)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)22-24-26-27-25-22/h5-6,8-13,15,21H,4,7,14H2,1-3H3,(H,30,31)(H,24,25,26,27)/t21-/m0/s1

InChIKey

OKAQHVJSXLGXET-NRFANRHFSA-N

Compound name

(2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoic 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]+	422.218676	200.7
[M+Na]+	444.200618	203.4
[M-H]-	420.204124	203.9
[M+NH4]+	439.245223	205.0
[M+K]+	460.174558	199.1
[M+H-H2O]+	404.208660	189.0
[M+HCOO]-	466.209601	214.4
[M+CH3COO]-	480.225251	228.5
[M+Na-2H]-	442.186066	197.9
[M]+	421.21085142	201.1
[M]-	421.21194858	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.218676

200.7

[M+Na]+

444.200618

203.4

[M-H]-

420.204124

203.9

[M+NH4]+

439.245223

205.0

[M+K]+

460.174558

199.1

[M+H-H2O]+

404.208660

189.0

[M+HCOO]-

466.209601

214.4

[M+CH3COO]-

480.225251

228.5

[M+Na-2H]-

442.186066

197.9

[M]+

421.21085142

201.1

[M]-

421.21194858

201.1

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

952652-79-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe