PubChemLite - Fmoc-n-me-arg(pbf)-oh (C35H42N4O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C2=C1OC(C2)(C)C)C)S(=O)(=O)NC(=NCCC[C@@H](C(=O)O)N(C)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)N)C

InChI

InChI=1S/C35H42N4O7S/c1-20-21(2)31(22(3)27-18-35(4,5)46-30(20)27)47(43,44)38-33(36)37-17-11-16-29(32(40)41)39(6)34(42)45-19-28-25-14-9-7-12-23(25)24-13-8-10-15-26(24)28/h7-10,12-15,28-29H,11,16-19H2,1-6H3,(H,40,41)(H3,36,37,38)/t29-/m0/s1

InChIKey

MEGKXARLCPKZHJ-LJAQVGFWSA-N

Compound name

(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]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]+	663.28468	257.3
[M+Na]+	685.26662	258.2
[M-H]-	661.27012	266.3
[M+NH4]+	680.31122	263.6
[M+K]+	701.24056	259.0
[M+H-H2O]+	645.27466	251.8
[M+HCOO]-	707.27560	267.3
[M+CH3COO]-	721.29125	284.6
[M+Na-2H]-	683.25207	256.3
[M]+	662.27685	267.0
[M]-	662.27795	267.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.28468

257.3

[M+Na]+

685.26662

258.2

[M-H]-

661.27012

266.3

[M+NH4]+

680.31122

263.6

[M+K]+

701.24056

259.0

[M+H-H2O]+

645.27466

251.8

[M+HCOO]-

707.27560

267.3

[M+CH3COO]-

721.29125

284.6

[M+Na-2H]-

683.25207

256.3

[M]+

662.27685

267.0

[M]-

662.27795

267.0

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

Fmoc-n-me-arg(pbf)-oh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe