PubChemLite - Chembl3526893 (C26H37N5O7S)

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=NC=CN2

InChI

InChI=1S/C26H37N5O7S/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/h7-9,18-19,35H,5-6,10-13,27H2,1-4H3,(H,28,29)(H,30,36)(H,31,32)(H,33,34)(H,37,38)/t18-,19-/m0/s1

InChIKey

KUQQUZZUJSDJSF-OALUTQOASA-N

Compound name

(2S)-2-amino-5-[[(2R)-3-[[5-tert-butyl-4-hydroxy-2-(1H-imidazol-2-ylmethyl)-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]+	564.24868	231.4
[M+Na]+	586.23062	228.9
[M-H]-	562.23412	229.0
[M+NH4]+	581.27522	230.6
[M+K]+	602.20456	226.4
[M+H-H2O]+	546.23866	223.1
[M+HCOO]-	608.23960	235.8
[M+CH3COO]-	622.25525	253.8
[M+Na-2H]-	584.21607	223.5
[M]+	563.24085	232.3
[M]-	563.24195	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.24868

231.4

[M+Na]+

586.23062

228.9

[M-H]-

562.23412

229.0

[M+NH4]+

581.27522

230.6

[M+K]+

602.20456

226.4

[M+H-H2O]+

546.23866

223.1

[M+HCOO]-

608.23960

235.8

[M+CH3COO]-

622.25525

253.8

[M+Na-2H]-

584.21607

223.5

[M]+

563.24085

232.3

[M]-

563.24195

232.3

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

Chembl3526893

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe