PubChemLite - 137863-17-3 (C25H31N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H31N5O3/c1-5-6-11-22(31)30(23(17(2)3)25(32)33-4)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24-26-28-29-27-24/h7-10,12-15,17,23H,5-6,11,16H2,1-4H3,(H,26,27,28,29)/t23-/m0/s1

InChIKey

UJTNRXYTECQKFO-QHCPKHFHSA-N

Compound name

methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate

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]+	450.24996	209.7
[M+Na]+	472.23190	212.0
[M-H]-	448.23540	213.9
[M+NH4]+	467.27650	213.6
[M+K]+	488.20584	208.0
[M+H-H2O]+	432.23994	197.4
[M+HCOO]-	494.24088	224.2
[M+CH3COO]-	508.25653	235.7
[M+Na-2H]-	470.21735	206.2
[M]+	449.24213	212.5
[M]-	449.24323	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.24996

209.7

[M+Na]+

472.23190

212.0

[M-H]-

448.23540

213.9

[M+NH4]+

467.27650

213.6

[M+K]+

488.20584

208.0

[M+H-H2O]+

432.23994

197.4

[M+HCOO]-

494.24088

224.2

[M+CH3COO]-

508.25653

235.7

[M+Na-2H]-

470.21735

206.2

[M]+

449.24213

212.5

[M]-

449.24323

212.5

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

137863-17-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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