PubChemLite - Dtxsid00926216 (C25H31N3O4)

Structural Information

Molecular Formula

SMILES

C1CC(CCC1CN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)CC(=O)O

InChI

InChI=1S/C25H31N3O4/c26-16-19-6-10-20(11-7-19)24(31)28-22(14-17-4-2-1-3-5-17)25(32)27-21-12-8-18(9-13-21)15-23(29)30/h1-5,8-9,12-13,19-20,22H,6-7,10-11,14-16,26H2,(H,27,32)(H,28,31)(H,29,30)/t19?,20?,22-/m0/s1

InChIKey

MHXICYJVWPVGLT-AOMIVXANSA-N

Compound name

2-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic 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]+	438.23873	205.0
[M+Na]+	460.22067	202.9
[M-H]-	436.22417	210.5
[M+NH4]+	455.26527	210.8
[M+K]+	476.19461	199.3
[M+H-H2O]+	420.22871	194.6
[M+HCOO]-	482.22965	220.9
[M+CH3COO]-	496.24530	235.5
[M+Na-2H]-	458.20612	201.4
[M]+	437.23090	197.9
[M]-	437.23200	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.23873

205.0

[M+Na]+

460.22067

202.9

[M-H]-

436.22417

210.5

[M+NH4]+

455.26527

210.8

[M+K]+

476.19461

199.3

[M+H-H2O]+

420.22871

194.6

[M+HCOO]-

482.22965

220.9

[M+CH3COO]-

496.24530

235.5

[M+Na-2H]-

458.20612

201.4

[M]+

437.23090

197.9

[M]-

437.23200

197.9

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

Dtxsid00926216

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe