Rzn45t7dvu (C26H39N5O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC(=C1O)C(C)(C)C)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CC2=NCCN2

InChI

InChI=1S/C26H39N5O7S/c1-14-16(10-20-28-7-8-29-20)15(9-17(23(14)35)26(2,3)4)12-39-13-19(24(36)30-11-22(33)34)31-21(32)6-5-18(27)25(37)38/h9,18-19,35H,5-8,10-13,27H2,1-4H3,(H,28,29)(H,30,36)(H,31,32)(H,33,34)(H,37,38)/t18-,19-/m0/s1

InChIKey

WVSZQBAWWDGCDM-OALUTQOASA-N

Compound name

(2S)-2-amino-5-[[(2R)-3-[[5-tert-butyl-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-hydroxy-3-methylphenyl]methylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic 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]+	566.264276	231.3
[M+Na]+	588.246218	227.9
[M-H]-	564.249724	228.4
[M+NH4]+	583.290823	230.4
[M+K]+	604.220158	225.6
[M+H-H2O]+	548.254260	223.3
[M+HCOO]-	610.255201	234.3
[M+CH3COO]-	624.270851	254.3
[M+Na-2H]-	586.231666	222.8
[M]+	565.25645142	231.0
[M]-	565.25754858	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.264276

231.3

[M+Na]+

588.246218

227.9

[M-H]-

564.249724

228.4

[M+NH4]+

583.290823

230.4

[M+K]+

604.220158

225.6

[M+H-H2O]+

548.254260

223.3

[M+HCOO]-

610.255201

234.3

[M+CH3COO]-

624.270851

254.3

[M+Na-2H]-

586.231666

222.8

[M]+

565.25645142

231.0

[M]-

565.25754858

231.0

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

Rzn45t7dvu

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe