1159680-21-3 (C35H42N4O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C2=C1OC(C2)(C)C)C)S(=O)(=O)NC(=NCCCC[C@@H](C(=O)O)NC(=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)39-33(36)37-17-11-10-16-29(32(40)41)38-34(42)45-19-28-25-14-8-6-12-23(25)24-13-7-9-15-26(24)28/h6-9,12-15,28-29H,10-11,16-19H2,1-5H3,(H,38,42)(H,40,41)(H3,36,37,39)/t29-/m0/s1

InChIKey

DOGZBRBJANHMLA-LJAQVGFWSA-N

Compound name

(2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic 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]+	663.284676	256.3
[M+Na]+	685.266618	257.1
[M-H]-	661.270124	263.9
[M+NH4]+	680.311223	262.0
[M+K]+	701.240558	256.6
[M+H-H2O]+	645.274660	250.7
[M+HCOO]-	707.275601	265.9
[M+CH3COO]-	721.291251	282.1
[M+Na-2H]-	683.252066	256.0
[M]+	662.27685142	264.9
[M]-	662.27794858	264.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.284676

256.3

[M+Na]+

685.266618

257.1

[M-H]-

661.270124

263.9

[M+NH4]+

680.311223

262.0

[M+K]+

701.240558

256.6

[M+H-H2O]+

645.274660

250.7

[M+HCOO]-

707.275601

265.9

[M+CH3COO]-

721.291251

282.1

[M+Na-2H]-

683.252066

256.0

[M]+

662.27685142

264.9

[M]-

662.27794858

264.9

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

1159680-21-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe