PubChemLite - .beta.-alanine, n-[3-chloro-4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]benzoyl]- (C23H24Cl2N6O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)NCCC(=O)O)Cl)Cl

InChI

InChI=1S/C23H24Cl2N6O4S/c1-23(2,3)14-5-7-18(16(25)11-14)31-22(28-29-30-31)36-12-19(32)27-17-6-4-13(10-15(17)24)21(35)26-9-8-20(33)34/h4-7,10-11H,8-9,12H2,1-3H3,(H,26,35)(H,27,32)(H,33,34)

InChIKey

IXOCFHSCEDZXFV-UHFFFAOYSA-N

Compound name

3-[[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorobenzoyl]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]+	551.10298	222.9
[M+Na]+	573.08492	229.0
[M-H]-	549.08842	227.1
[M+NH4]+	568.12952	225.1
[M+K]+	589.05886	222.4
[M+H-H2O]+	533.09296	214.0
[M+HCOO]-	595.09390	224.2
[M+CH3COO]-	609.10955	246.4
[M+Na-2H]-	571.07037	220.0
[M]+	550.09515	230.6
[M]-	550.09625	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.10298

222.9

[M+Na]+

573.08492

229.0

[M-H]-

549.08842

227.1

[M+NH4]+

568.12952

225.1

[M+K]+

589.05886

222.4

[M+H-H2O]+

533.09296

214.0

[M+HCOO]-

595.09390

224.2

[M+CH3COO]-

609.10955

246.4

[M+Na-2H]-

571.07037

220.0

[M]+

550.09515

230.6

[M]-

550.09625

230.6

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

.beta.-alanine, n-[3-chloro-4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]benzoyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe