L-lysine, n2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-n6-[(9h-fluoren-9-ylmethoxy)carbonyl]- (C31H36N2O6)

Structural Information

Molecular Formula

SMILES

CC(=N[C@@H](CCCCNC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C(=O)O)C4=C(CC(CC4=O)(C)C)O

InChI

InChI=1S/C31H36N2O6/c1-19(28-26(34)16-31(2,3)17-27(28)35)33-25(29(36)37)14-8-9-15-32-30(38)39-18-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h4-7,10-13,24-25,34H,8-9,14-18H2,1-3H3,(H,32,38)(H,36,37)/t25-/m0/s1

InChIKey

HJGADLBSAXYSSH-VWLOTQADSA-N

Compound name

(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]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]+	533.264576	229.5
[M+Na]+	555.246518	230.8
[M-H]-	531.250024	234.8
[M+NH4]+	550.291123	238.6
[M+K]+	571.220458	227.3
[M+H-H2O]+	515.254560	221.2
[M+HCOO]-	577.255501	243.1
[M+CH3COO]-	591.271151	253.5
[M+Na-2H]-	553.231966	225.5
[M]+	532.25675142	231.8
[M]-	532.25784858	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.264576

229.5

[M+Na]+

555.246518

230.8

[M-H]-

531.250024

234.8

[M+NH4]+

550.291123

238.6

[M+K]+

571.220458

227.3

[M+H-H2O]+

515.254560

221.2

[M+HCOO]-

577.255501

243.1

[M+CH3COO]-

591.271151

253.5

[M+Na-2H]-

553.231966

225.5

[M]+

532.25675142

231.8

[M]-

532.25784858

231.8

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

L-lysine, n2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-n6-[(9h-fluoren-9-ylmethoxy)carbonyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe