PubChemLite - Fmoc-asp(otbu)-opfp (C29H24F5NO6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)C[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/C29H24F5NO6/c1-29(2,3)41-20(36)12-19(27(37)40-26-24(33)22(31)21(30)23(32)25(26)34)35-28(38)39-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,35,38)/t19-/m0/s1

InChIKey

DWYWJUBBXKYAMY-IBGZPJMESA-N

Compound name

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

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]+	578.15968	236.1
[M+Na]+	600.14162	242.8
[M-H]-	576.14512	238.3
[M+NH4]+	595.18622	243.1
[M+K]+	616.11556	238.7
[M+H-H2O]+	560.14966	223.7
[M+HCOO]-	622.15060	246.6
[M+CH3COO]-	636.16625	259.0
[M+Na-2H]-	598.12707	229.9
[M]+	577.15185	238.1
[M]-	577.15295	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.15968

236.1

[M+Na]+

600.14162

242.8

[M-H]-

576.14512

238.3

[M+NH4]+

595.18622

243.1

[M+K]+

616.11556

238.7

[M+H-H2O]+

560.14966

223.7

[M+HCOO]-

622.15060

246.6

[M+CH3COO]-

636.16625

259.0

[M+Na-2H]-

598.12707

229.9

[M]+

577.15185

238.1

[M]-

577.15295

238.1

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

Fmoc-asp(otbu)-opfp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe