PubChemLite - (2s)-6-{[(benzyloxy)carbonyl]amino}-2-{[(9h-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid (C29H30N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChI

InChI=1S/C29H30N2O6/c32-27(33)26(16-8-9-17-30-28(34)36-18-20-10-2-1-3-11-20)31-29(35)37-19-25-23-14-6-4-12-21(23)22-13-5-7-15-24(22)25/h1-7,10-15,25-26H,8-9,16-19H2,(H,30,34)(H,31,35)(H,32,33)/t26-/m0/s1

InChIKey

KRULQRVJXQQPQH-SANMLTNESA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(phenylmethoxycarbonylamino)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]+	503.21768	219.4
[M+Na]+	525.19962	219.5
[M-H]-	501.20312	224.7
[M+NH4]+	520.24422	227.0
[M+K]+	541.17356	216.2
[M+H-H2O]+	485.20766	209.7
[M+HCOO]-	547.20860	236.6
[M+CH3COO]-	561.22425	243.2
[M+Na-2H]-	523.18507	218.8
[M]+	502.20985	222.7
[M]-	502.21095	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.21768

219.4

[M+Na]+

525.19962

219.5

[M-H]-

501.20312

224.7

[M+NH4]+

520.24422

227.0

[M+K]+

541.17356

216.2

[M+H-H2O]+

485.20766

209.7

[M+HCOO]-

547.20860

236.6

[M+CH3COO]-

561.22425

243.2

[M+Na-2H]-

523.18507

218.8

[M]+

502.20985

222.7

[M]-

502.21095

222.7

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

(2s)-6-{[(benzyloxy)carbonyl]amino}-2-{[(9h-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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