PubChemLite - Mg-262 (C25H42BN3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H42BN3O6/c1-16(2)12-20(24(31)29-22(26(33)34)14-18(5)6)27-23(30)21(13-17(3)4)28-25(32)35-15-19-10-8-7-9-11-19/h7-11,16-18,20-22,33-34H,12-15H2,1-6H3,(H,27,30)(H,28,32)(H,29,31)/t20-,21-,22-/m0/s1

InChIKey

MWKOOGAFELWOCD-FKBYEOEOSA-N

Compound name

[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic 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]+	492.32396	225.2
[M+Na]+	514.30590	220.0
[M-H]-	490.30940	223.3
[M+NH4]+	509.35050	225.5
[M+K]+	530.27984	221.6
[M+H-H2O]+	474.31394	216.4
[M+HCOO]-	536.31488	204.7
[M+CH3COO]-	550.33053	248.4
[M+Na-2H]-	512.29135	213.7
[M]+	491.31613	225.0
[M]-	491.31723	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.32396

225.2

[M+Na]+

514.30590

220.0

[M-H]-

490.30940

223.3

[M+NH4]+

509.35050

225.5

[M+K]+

530.27984

221.6

[M+H-H2O]+

474.31394

216.4

[M+HCOO]-

536.31488

204.7

[M+CH3COO]-

550.33053

248.4

[M+Na-2H]-

512.29135

213.7

[M]+

491.31613

225.0

[M]-

491.31723

225.0

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

Mg-262

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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