PubChemLite - 5-(1,1-dimethylethyl) 1-(2,3,4,5,6-pentafluorophenyl) n-((9h-fluoren-9-ylmethoxy)carbonyl)-l-glutamate (C30H26F5NO6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)CC[C@@H](C(=O)OC1=C(C(=C(C(=C1F)F)F)F)F)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChI

InChI=1S/C30H26F5NO6/c1-30(2,3)42-21(37)13-12-20(28(38)41-27-25(34)23(32)22(31)24(33)26(27)35)36-29(39)40-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,36,39)/t20-/m0/s1

InChIKey

AIDYQYOPUBOMTR-FQEVSTJZSA-N

Compound name

5-O-tert-butyl 1-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate

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]+	592.17528	240.8
[M+Na]+	614.15722	247.0
[M-H]-	590.16072	242.7
[M+NH4]+	609.20182	247.1
[M+K]+	630.13116	242.7
[M+H-H2O]+	574.16526	228.1
[M+HCOO]-	636.16620	250.8
[M+CH3COO]-	650.18185	261.8
[M+Na-2H]-	612.14267	234.0
[M]+	591.16745	243.0
[M]-	591.16855	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.17528

240.8

[M+Na]+

614.15722

247.0

[M-H]-

590.16072

242.7

[M+NH4]+

609.20182

247.1

[M+K]+

630.13116

242.7

[M+H-H2O]+

574.16526

228.1

[M+HCOO]-

636.16620

250.8

[M+CH3COO]-

650.18185

261.8

[M+Na-2H]-

612.14267

234.0

[M]+

591.16745

243.0

[M]-

591.16855

243.0

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

5-(1,1-dimethylethyl) 1-(2,3,4,5,6-pentafluorophenyl) n-((9h-fluoren-9-ylmethoxy)carbonyl)-l-glutamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe