PubChemLite - Ornithine derivative 7 (C27H28N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NCCC[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChI

InChI=1S/C27H28N2O6S/c1-18-12-14-19(15-13-18)36(33,34)28-16-6-11-25(26(30)31)29-27(32)35-17-24-22-9-4-2-7-20(22)21-8-3-5-10-23(21)24/h2-5,7-10,12-15,24-25,28H,6,11,16-17H2,1H3,(H,29,32)(H,30,31)/t25-/m0/s1

InChIKey

CFFKOFOLKHKTEU-VWLOTQADSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methylphenyl)sulfonylamino]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]+	509.17408	218.6
[M+Na]+	531.15602	221.1
[M-H]-	507.15952	224.4
[M+NH4]+	526.20062	226.9
[M+K]+	547.12996	217.1
[M+H-H2O]+	491.16406	210.7
[M+HCOO]-	553.16500	231.2
[M+CH3COO]-	567.18065	242.4
[M+Na-2H]-	529.14147	220.2
[M]+	508.16625	224.0
[M]-	508.16735	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.17408

218.6

[M+Na]+

531.15602

221.1

[M-H]-

507.15952

224.4

[M+NH4]+

526.20062

226.9

[M+K]+

547.12996

217.1

[M+H-H2O]+

491.16406

210.7

[M+HCOO]-

553.16500

231.2

[M+CH3COO]-

567.18065

242.4

[M+Na-2H]-

529.14147

220.2

[M]+

508.16625

224.0

[M]-

508.16735

224.0

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

Ornithine derivative 7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe