PubChemLite - Wrr-99 (C19H28N2O5)

Structural Information

Molecular Formula

SMILES

CC(C)CCNC(=O)[C@@H](CCC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)O

InChI

InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16+/m1/s1

InChIKey

KVZMXOVSHIMGNA-CVEARBPZSA-N

Compound name

(3S)-3-hydroxy-4-[[(2R)-1-(3-methylbutylamino)-1-oxo-4-phenylbutan-2-yl]amino]-4-oxobutanoic 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]+	365.20711	190.7
[M+Na]+	387.18905	190.1
[M-H]-	363.19255	189.8
[M+NH4]+	382.23365	200.0
[M+K]+	403.16299	188.8
[M+H-H2O]+	347.19709	182.6
[M+HCOO]-	409.19803	206.6
[M+CH3COO]-	423.21368	218.6
[M+Na-2H]-	385.17450	186.1
[M]+	364.19928	189.9
[M]-	364.20038	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.20711

190.7

[M+Na]+

387.18905

190.1

[M-H]-

363.19255

189.8

[M+NH4]+

382.23365

200.0

[M+K]+

403.16299

188.8

[M+H-H2O]+

347.19709

182.6

[M+HCOO]-

409.19803

206.6

[M+CH3COO]-

423.21368

218.6

[M+Na-2H]-

385.17450

186.1

[M]+

364.19928

189.9

[M]-

364.20038

189.9

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

Wrr-99

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe