PubChemLite - (2s)-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)-4-[(triphenylmethyl)carbamoyl]butanoic acid (C39H34N2O5)

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)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46

InChI

InChI=1S/C39H34N2O5/c42-36(41-39(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29)25-24-35(37(43)44)40-38(45)46-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34/h1-23,34-35H,24-26H2,(H,40,45)(H,41,42)(H,43,44)/t35-/m0/s1

InChIKey

WDGICUODAOGOMO-DHUJRADRSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoic 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]+	611.25405	241.8
[M+Na]+	633.23599	239.5
[M-H]-	609.23949	252.2
[M+NH4]+	628.28059	243.3
[M+K]+	649.20993	234.9
[M+H-H2O]+	593.24403	229.9
[M+HCOO]-	655.24497	255.5
[M+CH3COO]-	669.26062	244.8
[M+Na-2H]-	631.22144	242.2
[M]+	610.24622	240.7
[M]-	610.24732	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.25405

241.8

[M+Na]+

633.23599

239.5

[M-H]-

609.23949

252.2

[M+NH4]+

628.28059

243.3

[M+K]+

649.20993

234.9

[M+H-H2O]+

593.24403

229.9

[M+HCOO]-

655.24497

255.5

[M+CH3COO]-

669.26062

244.8

[M+Na-2H]-

631.22144

242.2

[M]+

610.24622

240.7

[M]-

610.24732

240.7

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

(2s)-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)-4-[(triphenylmethyl)carbamoyl]butanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe