PubChemLite - 767625-11-6 (C19H27N5O5S)

Structural Information

Molecular Formula

SMILES

CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)O)C(=O)N(C)C

InChI

InChI=1S/C19H27N5O5S/c1-23(2)18(27)10-4-5-11(20-16(26)19(28)29)13(8-10)21-15(25)17-22-12-6-7-24(3)9-14(12)30-17/h10-11,13H,4-9H2,1-3H3,(H,20,26)(H,21,25)(H,28,29)/t10-,11-,13+/m0/s1

InChIKey

CIKVHUDEOYKYGJ-GMXVVIOVSA-N

Compound name

2-[[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]amino]-2-oxoacetic 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]+	438.18056	196.4
[M+Na]+	460.16250	198.9
[M+NH4]+	455.20710	199.2
[M+K]+	476.13644	198.5
[M-H]-	436.16600	196.3
[M+Na-2H]-	458.14795	195.7
[M]+	437.17273	196.1
[M]-	437.17383	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.18056

196.4

[M+Na]+

460.16250

198.9

[M+NH4]+

455.20710

199.2

[M+K]+

476.13644

198.5

[M-H]-

436.16600

196.3

[M+Na-2H]-

458.14795

195.7

[M]+

437.17273

196.1

[M]-

437.17383

196.1

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

767625-11-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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