PubChemLite - 2-[[3-chloro-4-[[2-[[5-(difluoromethyl)-4-(8-methyltetralin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfonylamino]propanoic acid (C25H26ClF2N5O5S2)

Structural Information

Molecular Formula

SMILES

CC1=C2CCCCC2=C(C=C1)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)NC(C)C(=O)O)Cl)C(F)F

InChI

InChI=1S/C25H26ClF2N5O5S2/c1-13-7-10-20(17-6-4-3-5-16(13)17)33-23(22(27)28)30-31-25(33)39-12-21(34)29-19-9-8-15(11-18(19)26)40(37,38)32-14(2)24(35)36/h7-11,14,22,32H,3-6,12H2,1-2H3,(H,29,34)(H,35,36)

InChIKey

UKUOUCYQGMLMIJ-UHFFFAOYSA-N

Compound name

2-[[3-chloro-4-[[2-[[5-(difluoromethyl)-4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfonylamino]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]+	614.11048	227.8
[M+Na]+	636.09242	231.9
[M-H]-	612.09592	230.1
[M+NH4]+	631.13702	228.8
[M+K]+	652.06636	225.3
[M+H-H2O]+	596.10046	219.5
[M+HCOO]-	658.10140	224.0
[M+CH3COO]-	672.11705	258.2
[M+Na-2H]-	634.07787	225.4
[M]+	613.10265	231.4
[M]-	613.10375	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.11048

227.8

[M+Na]+

636.09242

231.9

[M-H]-

612.09592

230.1

[M+NH4]+

631.13702

228.8

[M+K]+

652.06636

225.3

[M+H-H2O]+

596.10046

219.5

[M+HCOO]-

658.10140

224.0

[M+CH3COO]-

672.11705

258.2

[M+Na-2H]-

634.07787

225.4

[M]+

613.10265

231.4

[M]-

613.10375

231.4

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

2-[[3-chloro-4-[[2-[[5-(difluoromethyl)-4-(8-methyltetralin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfonylamino]propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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