PubChemLite - 2-[[2-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenoxy]acetyl]amino]-3-hydroxy-propanoic acid (C24H26Cl2N6O6S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCC(=O)NC(CO)C(=O)O)Cl)Cl

InChI

InChI=1S/C24H26Cl2N6O6S/c1-24(2,3)13-4-7-19(16(26)8-13)32-23(29-30-31-32)39-12-21(35)27-17-6-5-14(9-15(17)25)38-11-20(34)28-18(10-33)22(36)37/h4-9,18,33H,10-12H2,1-3H3,(H,27,35)(H,28,34)(H,36,37)

InChIKey

XTNUFKMFWUSFFC-UHFFFAOYSA-N

Compound name

2-[[2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]acetyl]amino]-3-hydroxypropanoic 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]+	597.10842	226.2
[M+Na]+	619.09036	230.1
[M-H]-	595.09386	229.3
[M+NH4]+	614.13496	225.6
[M+K]+	635.06430	225.3
[M+H-H2O]+	579.09840	218.0
[M+HCOO]-	641.09934	225.5
[M+CH3COO]-	655.11499	252.4
[M+Na-2H]-	617.07581	223.3
[M]+	596.10059	234.7
[M]-	596.10169	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.10842

226.2

[M+Na]+

619.09036

230.1

[M-H]-

595.09386

229.3

[M+NH4]+

614.13496

225.6

[M+K]+

635.06430

225.3

[M+H-H2O]+

579.09840

218.0

[M+HCOO]-

641.09934

225.5

[M+CH3COO]-

655.11499

252.4

[M+Na-2H]-

617.07581

223.3

[M]+

596.10059

234.7

[M]-

596.10169

234.7

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

2-[[2-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenoxy]acetyl]amino]-3-hydroxy-propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe