PubChemLite - Unii-h9w4yh429k (C31H40N4O8)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=C(C=C2)OC(=O)N3CCC(CC3)C(=O)N)C(=O)O

InChI

InChI=1S/C31H40N4O8/c1-19(2)16-24(33-27(36)18-42-26-7-5-4-6-20(26)3)29(38)34-25(30(39)40)17-21-8-10-23(11-9-21)43-31(41)35-14-12-22(13-15-35)28(32)37/h4-11,19,22,24-25H,12-18H2,1-3H3,(H2,32,37)(H,33,36)(H,34,38)(H,39,40)/t24-,25-/m0/s1

InChIKey

RZMCXMNNXGCFQG-DQEYMECFSA-N

Compound name

(2S)-3-[4-(4-carbamoylpiperidine-1-carbonyl)oxyphenyl]-2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]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]+	597.29188	237.9
[M+Na]+	619.27382	232.4
[M-H]-	595.27732	241.6
[M+NH4]+	614.31842	235.3
[M+K]+	635.24776	233.5
[M+H-H2O]+	579.28186	226.7
[M+HCOO]-	641.28280	247.7
[M+CH3COO]-	655.29845	267.2
[M+Na-2H]-	617.25927	228.6
[M]+	596.28405	235.6
[M]-	596.28515	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.29188

237.9

[M+Na]+

619.27382

232.4

[M-H]-

595.27732

241.6

[M+NH4]+

614.31842

235.3

[M+K]+

635.24776

233.5

[M+H-H2O]+

579.28186

226.7

[M+HCOO]-

641.28280

247.7

[M+CH3COO]-

655.29845

267.2

[M+Na-2H]-

617.25927

228.6

[M]+

596.28405

235.6

[M]-

596.28515

235.6

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

Unii-h9w4yh429k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe