7801-71-0 (C20H30N2O5)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C20H30N2O5/c1-13(2)10-16(18(23)21-17(19(24)25)11-14(3)4)22-20(26)27-12-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)/t16-,17-/m0/s1

InChIKey

XGJGWYRHLPSMLW-IRXDYDNUSA-N

Compound name

(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic 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]+	379.222756	195.3
[M+Na]+	401.204698	194.6
[M-H]-	377.208204	195.8
[M+NH4]+	396.249303	204.9
[M+K]+	417.178638	194.5
[M+H-H2O]+	361.212740	187.1
[M+HCOO]-	423.213681	211.4
[M+CH3COO]-	437.229331	224.1
[M+Na-2H]-	399.190146	189.6
[M]+	378.21493142	196.2
[M]-	378.21602858	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.222756

195.3

[M+Na]+

401.204698

194.6

[M-H]-

377.208204

195.8

[M+NH4]+

396.249303

204.9

[M+K]+

417.178638

194.5

[M+H-H2O]+

361.212740

187.1

[M+HCOO]-

423.213681

211.4

[M+CH3COO]-

437.229331

224.1

[M+Na-2H]-

399.190146

189.6

[M]+

378.21493142

196.2

[M]-

378.21602858

196.2

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

7801-71-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe