28252-49-5 (C28H30N2O7)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)NC(=O)CC[C@@H](C(=O)O)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C28H30N2O7/c1-35-22-12-8-20(9-13-22)26(21-10-14-23(36-2)15-11-21)30-25(31)17-16-24(27(32)33)29-28(34)37-18-19-6-4-3-5-7-19/h3-15,24,26H,16-18H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)/t24-/m0/s1

InChIKey

NXGRPCWLXRUYOF-DEOSSOPVSA-N

Compound name

(2S)-5-[bis(4-methoxyphenyl)methylamino]-5-oxo-2-(phenylmethoxycarbonylamino)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]+	507.212576	220.9
[M+Na]+	529.194518	220.0
[M-H]-	505.198024	227.5
[M+NH4]+	524.239123	224.1
[M+K]+	545.168458	218.7
[M+H-H2O]+	489.202560	209.2
[M+HCOO]-	551.203501	238.9
[M+CH3COO]-	565.219151	244.8
[M+Na-2H]-	527.179966	218.2
[M]+	506.20475142	223.8
[M]-	506.20584858	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.212576

220.9

[M+Na]+

529.194518

220.0

[M-H]-

505.198024

227.5

[M+NH4]+

524.239123

224.1

[M+K]+

545.168458

218.7

[M+H-H2O]+

489.202560

209.2

[M+HCOO]-

551.203501

238.9

[M+CH3COO]-

565.219151

244.8

[M+Na-2H]-

527.179966

218.2

[M]+

506.20475142

223.8

[M]-

506.20584858

223.8

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

28252-49-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe