PubChemLite - Fmoc-arg(tos)-oh (C28H30N4O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H30N4O6S/c1-18-12-14-19(15-13-18)39(36,37)32-27(29)30-16-6-11-25(26(33)34)31-28(35)38-17-24-22-9-4-2-7-20(22)21-8-3-5-10-23(21)24/h2-5,7-10,12-15,24-25H,6,11,16-17H2,1H3,(H,31,35)(H,33,34)(H3,29,30,32)/t25-/m0/s1

InChIKey

JRRARHJPRLAGNT-VWLOTQADSA-N

Compound name

(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)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]+	551.19588	225.2
[M+Na]+	573.17782	225.6
[M-H]-	549.18132	231.3
[M+NH4]+	568.22242	231.4
[M+K]+	589.15176	222.9
[M+H-H2O]+	533.18586	216.7
[M+HCOO]-	595.18680	239.4
[M+CH3COO]-	609.20245	256.8
[M+Na-2H]-	571.16327	227.4
[M]+	550.18805	229.0
[M]-	550.18915	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.19588

225.2

[M+Na]+

573.17782

225.6

[M-H]-

549.18132

231.3

[M+NH4]+

568.22242

231.4

[M+K]+

589.15176

222.9

[M+H-H2O]+

533.18586

216.7

[M+HCOO]-

595.18680

239.4

[M+CH3COO]-

609.20245

256.8

[M+Na-2H]-

571.16327

227.4

[M]+

550.18805

229.0

[M]-

550.18915

229.0

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

Fmoc-arg(tos)-oh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe