PubChemLite - 132388-65-9 (C45H33F5N2O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)CC[C@@H](C(=O)OC4=C(C(=C(C(=C4F)F)F)F)F)NC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57

InChI

InChI=1S/C45H33F5N2O5/c46-37-38(47)40(49)42(41(50)39(37)48)57-43(54)35(51-44(55)56-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34)24-25-36(53)52-45(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-23,34-35H,24-26H2,(H,51,55)(H,52,53)/t35-/m0/s1

InChIKey

OLYKAAWLZTVISS-DHUJRADRSA-N

Compound name

(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoate

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]+	777.23824	282.0
[M+Na]+	799.22018	282.8
[M-H]-	775.22368	290.7
[M+NH4]+	794.26478	277.7
[M+K]+	815.19412	276.5
[M+H-H2O]+	759.22822	263.7
[M+HCOO]-	821.22916	290.0
[M+CH3COO]-	835.24481	293.2
[M+Na-2H]-	797.20563	275.2
[M]+	776.23041	279.1
[M]-	776.23151	279.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.23824

282.0

[M+Na]+

799.22018

282.8

[M-H]-

775.22368

290.7

[M+NH4]+

794.26478

277.7

[M+K]+

815.19412

276.5

[M+H-H2O]+

759.22822

263.7

[M+HCOO]-

821.22916

290.0

[M+CH3COO]-

835.24481

293.2

[M+Na-2H]-

797.20563

275.2

[M]+

776.23041

279.1

[M]-

776.23151

279.1

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

132388-65-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe